methyl 4-{[(2Z)-6-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase ID: 201408
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(=O)OC)/C2=O
• InChI: InChI=1S/C18H14O5/c1-21-13-7-8-14-15(10-13)23-16(17(14)19)9-11-3-5-12(6-4-11)18(20)22-2/h3-10H,1-2H3/b16-9-
• InChIKey: DGHZBFZYYKTHQT-SXGWCWSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2Z)-6-methoxy-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2Z)-6-methoxy-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

Database IDs

• PubChem SID: 164257318
• PubChem CID: 1759813

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.04808
• LogD (pH = 7.4): 3.04808
• Log P: 3.04808
• Molar Refractivity: 85.5348 cm^3
• Polarizability: 32.215847 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds