methyl 4-({[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate

• ChemBase ID: 201597
• Molecular Formular: C27H24O8
• Molecular Mass: 476.47466
• Monoisotopic Mass: 476.14711773
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1ccc(c(c1OC)OC)OC)/C2=O
• InChI: InChI=1S/C27H24O8/c1-30-21-12-9-18(25(31-2)26(21)32-3)13-23-24(28)20-11-10-19(14-22(20)35-23)34-15-16-5-7-17(8-6-16)27(29)33-4/h5-14H,15H2,1-4H3/b23-13-
• InChIKey: KJAPWBXJNAZNCO-QRVIBDJDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257507
• PubChem CID: 1760515

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.2995396
• LogD (pH = 7.4): 4.2995396
• Log P: 4.2995396
• Molar Refractivity: 129.537 cm^3
• Polarizability: 49.376667 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds