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(4-Methoxybenzo[d][1,3]dioxol-5-yl)(phenyl)methanone

PubChem CID
11999967
Structure
(4-Methoxybenzo[d][1,3]dioxol-5-yl)(phenyl)methanone_small.png
(4-Methoxybenzo[d][1,3]dioxol-5-yl)(phenyl)methanone_3D_Structure.png
(4-Methoxybenzo[d][1,3]dioxol-5-yl)(phenyl)methanone__Crystal_Structure.png
Molecular Formula
Synonyms
  • (4-methoxybenzo[d][1,3]dioxol-5-yl)(phenyl)methanone
  • 872881-74-8
  • 2-methoxy-3,4-methylenedioxybenzophenone
  • Methanone, (4-methoxy-1,3-benzodioxol-5-yl)phenyl-
  • (4-methoxy-1,3-benzodioxol-5-yl)-phenylmethanone
Molecular Weight
256.25 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-02-05
  • Modify:
    2025-02-01
Description
(4-Methoxybenzo[d][1,3]dioxol-5-yl)(phenyl)methanone has been reported in Lindera fruticosa, Lindera neesiana, and Securidaca longipedunculata with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(4-Methoxybenzo[d][1,3]dioxol-5-yl)(phenyl)methanone.png

1.2 3D Conformer

1.3 Crystal Structures

CCDC Number
Associated Article
Crystal Structure Data
Crystal Structure Depiction
Crystal Structure Depiction

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-methoxy-1,3-benzodioxol-5-yl)-phenylmethanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C15H12O4/c1-17-14-11(7-8-12-15(14)19-9-18-12)13(16)10-5-3-2-4-6-10/h2-8H,9H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

SUKAEERDMQPLMM-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

COC1=C(C=CC2=C1OCO2)C(=O)C3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C15H12O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

872881-74-8

2.3.2 UNII

2.3.3 ChEMBL ID

2.3.4 DSSTox Substance ID

2.3.5 Metabolomics Workbench ID

2.3.6 Nikkaji Number

2.3.7 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
256.25 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
256.07355886 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
256.07355886 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
44.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
324
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 1D NMR Spectra

1D NMR Spectra

4.1.1 13C NMR Spectra

1 of 2
Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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2 of 2
Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
Source of Spectrum
G4-69-855-1
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Source of Spectrum
C-88-2775-1
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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6 Chemical Vendors

7 Literature

7.1 Consolidated References

7.2 Springer Nature References

7.3 Chemical Co-Occurrences in Literature

7.4 Chemical-Gene Co-Occurrences in Literature

7.5 Chemical-Disease Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 WIPO PATENTSCOPE

8.3 Chemical Co-Occurrences in Patents

8.4 Chemical-Disease Co-Occurrences in Patents

8.5 Chemical-Gene Co-Occurrences in Patents

9 Interactions and Pathways

9.1 Chemical-Target Interactions

10 Biological Test Results

10.1 BioAssay Results

11 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

12 Classification

12.1 ChEMBL Target Tree

12.2 EPA DSSTox Classification

12.3 LOTUS Tree

12.4 MolGenie Organic Chemistry Ontology

13 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. EPA DSSTox
    2-methoxy-3,4-methylenedioxybenzophenone
    https://comptox.epa.gov/dashboard/DTXSID20475539
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    (4-Methoxy-1,3-benzodioxol-5-yl)phenylmethanone
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7G3RD9J34T
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    (4-Methoxybenzo[d][1,3]dioxol-5-yl)(phenyl)methanone
    https://www.wikidata.org/wiki/Q82306129
  6. Natural Product Activity and Species Source (NPASS)
    2-Methoxy-3,4-Methylenedioxybenzophenone
    https://bidd.group/NPASS/compound.php?compoundID=NPC224687
  7. Metabolomics Workbench
  8. NMRShiftDB
  9. SpectraBase
    2-METHOXY-3,4-METHYLENEDIOXYBENZPHENONE
    https://spectrabase.com/spectrum/BtUOQVF7NGU
    2-Methoxy-3,4-(methylenedioxy)-benzophenone
    https://spectrabase.com/spectrum/LeKJeoMpR9i
    2-Methoxy-3,4-(methylenedioxy)-benzophenone
    https://spectrabase.com/spectrum/45LsstqFOPW
  10. Springer Nature
  11. The Cambridge Structural Database
  12. Therapeutic Target Database (TTD)
    2-methoxy-3,4-methylenedioxybenzophenone
    https://idrblab.net/ttd/data/drug/details/D0H5II
  13. Wikidata
    2-methoxy-3,4-methylenedioxybenzophenone
    https://www.wikidata.org/wiki/Q82306129
  14. PubChem
  15. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  16. PATENTSCOPE (WIPO)
CONTENTS