(4-Methoxybenzo[d][1,3]dioxol-5-yl)(phenyl)methanone
PubChem CID
11999967
Structure
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.
Chemical Structure Depiction
CCDC Number
Associated Article
Crystal Structure Data
(4-methoxy-1,3-benzodioxol-5-yl)-phenylmethanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
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)
SUKAEERDMQPLMM-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
COC1=C(C=CC2=C1OCO2)C(=O)C3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C15H12O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
872881-74-8
- (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
- 7G3RD9J34T
- CHEMBL497717
- SUKAEERDMQPLMM-UHFFFAOYSA-
- DTXSID20475539
- PD180517
- DB-344741
- F50165
- (4-Methoxy-1,3-benzodioxol-5-yl)phenyl-methanone
- (4-Methoxy-1,3-benzodioxol-5-yl)phenylmethanone
- InChI=1/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
Property Name
Property Value
Reference
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)
1D NMR Spectra
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=SUKAEERDMQPLMM-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEMBLLICENSEAccess 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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- EPA DSSTox2-methoxy-3,4-methylenedioxybenzophenonehttps://comptox.epa.gov/dashboard/DTXSID20475539CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless 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)phenylmethanonehttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/7G3RD9J34T
- Japan Chemical Substance Dictionary (Nikkaji)
- LOTUS - the natural products occurrence databaseLICENSEThe 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)methanonehttps://www.wikidata.org/wiki/Q82306129LOTUS Treehttps://lotus.naturalproducts.net/
- Natural Product Activity and Species Source (NPASS)2-Methoxy-3,4-Methylenedioxybenzophenonehttps://bidd.group/NPASS/compound.php?compoundID=NPC224687
- Metabolomics Workbench2-Methoxy-3,4-Methylenedioxybenzophenonehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=139249
- NMRShiftDB
- SpectraBase2-METHOXY-3,4-METHYLENEDIOXYBENZPHENONEhttps://spectrabase.com/spectrum/BtUOQVF7NGUSUKAEERDMQPLMM-UHFFFAOYSA-Nhttps://spectrabase.com/spectrum/HGMXCUfU8eT2-Methoxy-3,4-(methylenedioxy)-benzophenonehttps://spectrabase.com/spectrum/LeKJeoMpR9i2-Methoxy-3,4-(methylenedioxy)-benzophenonehttps://spectrabase.com/spectrum/45LsstqFOPW
- Springer Nature
- The Cambridge Structural Database
- Therapeutic Target Database (TTD)2-methoxy-3,4-methylenedioxybenzophenonehttps://idrblab.net/ttd/data/drug/details/D0H5II
- Wikidata2-methoxy-3,4-methylenedioxybenzophenonehttps://www.wikidata.org/wiki/Q82306129
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 398695578https://pubchem.ncbi.nlm.nih.gov/substance/398695578
CONTENTS