(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase ID: 199749
• Molecular Formular: C34H26O8
• Molecular Mass: 562.56544
• Monoisotopic Mass: 562.16276779
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3cc(c(cc3)OC)OC)/O2)cc1
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1c(C)oc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C34H26O8/c1-20-32(26-17-23(11-14-27(26)40-20)39-19-21-7-5-4-6-8-21)34(36)41-24-10-12-25-29(18-24)42-31(33(25)35)16-22-9-13-28(37-2)30(15-22)38-3/h4-18H,19H2,1-3H3/b31-16-
• InChIKey: IJVJMCOCFDICJS-ACXHZZMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164255659
• PubChem CID: 1756097

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.4738536
• LogD (pH = 7.4): 6.4738536
• Log P: 6.4738536
• Molar Refractivity: 156.8422 cm^3
• Polarizability: 60.71252 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds