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

• ChemBase ID: 200547
• Molecular Formular: C34H24O8
• Molecular Mass: 560.54956
• Monoisotopic Mass: 560.14711773
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(C(=O)OC)cc3)/O2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(cc1)C(=O)OC)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C34H24O8/c1-3-39-23-14-16-27-26(18-23)30(32(42-27)21-7-5-4-6-8-21)34(37)40-24-13-15-25-28(19-24)41-29(31(25)35)17-20-9-11-22(12-10-20)33(36)38-2/h4-19H,3H2,1-2H3/b29-17-
• InChIKey: BPIFYCSNHXAZFZ-RHANQZHGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256457
• PubChem CID: 1758147

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: 61.54581 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