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Methyl 5-(((1-formyl-2-naphthalenyl)oxy)methyl)-2-furancarboxylate

PubChem CID
3636706
Structure
Methyl 5-(((1-formyl-2-naphthalenyl)oxy)methyl)-2-furancarboxylate_small.png
Methyl 5-(((1-formyl-2-naphthalenyl)oxy)methyl)-2-furancarboxylate_3D_Structure.png
Molecular Formula
Synonyms
  • 438221-05-7
  • methyl 5-{[(1-formyl-2-naphthyl)oxy]methyl}-2-furoate
  • Methyl 5-(((1-formylnaphthalen-2-yl)oxy)methyl)furan-2-carboxylate
  • methyl 5-{[(1-formylnaphthalen-2-yl)oxy]methyl}furan-2-carboxylate
  • methyl 5-[(1-formylnaphthalen-2-yl)oxymethyl]furan-2-carboxylate
Molecular Weight
310.3 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-09-09
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Methyl 5-(((1-formyl-2-naphthalenyl)oxy)methyl)-2-furancarboxylate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-[(1-formylnaphthalen-2-yl)oxymethyl]furan-2-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C18H14O5/c1-21-18(20)17-9-7-13(23-17)11-22-16-8-6-12-4-2-3-5-14(12)15(16)10-19/h2-10H,11H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

GFDYAVWTSYEKEB-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

COC(=O)C1=CC=C(O1)COC2=C(C3=CC=CC=C3C=C2)C=O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H14O5
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
310.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
310.08412354 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
310.08412354 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
65.7 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
424
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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

4.1.1 1H NMR Spectra

Copyright
Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Methyl 5-[[(1-formyl-2-naphthalenyl)oxy]methyl]-2-furancarboxylate
    https://commonchemistry.cas.org/detail?cas_rn=438221-05-7
  2. EPA DSSTox
    Methyl 5-[[(1-formyl-2-naphthalenyl)oxy]methyl]-2-furancarboxylate
    https://comptox.epa.gov/dashboard/DTXSID201166687
  3. SpectraBase
    methyl 5-{[(1-formyl-2-naphthyl)oxy]methyl}-2-furoate
    https://spectrabase.com/spectrum/1enlJIW3uUl
  4. PubChem
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