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

• ChemBase ID: 200653
• Molecular Formular: C34H24O8
• Molecular Mass: 560.54956
• Monoisotopic Mass: 560.14711773
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(C(=O)OC)cc3)/O2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1c(C)oc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C34H24O8/c1-20-31(27-17-24(13-15-28(27)40-20)39-19-22-6-4-3-5-7-22)34(37)41-25-12-14-26-29(18-25)42-30(32(26)35)16-21-8-10-23(11-9-21)33(36)38-2/h3-18H,19H2,1-2H3/b30-16-
• InChIKey: KWMLHRMFBBDEJW-UHBFCERESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256563
• PubChem CID: 1758493

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.792673
• LogD (pH = 7.4): 6.792673
• Log P: 6.792673
• Molar Refractivity: 155.9411 cm^3
• Polarizability: 60.09542 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds