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

• ChemBase ID: 200876
• Molecular Formular: C33H22O8
• Molecular Mass: 546.52298
• Monoisotopic Mass: 546.13146766
• SMILES: c1(c(oc2c1cc(cc2)OC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(C(=O)OC)cc3)/O2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(cc1)C(=O)OC)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C33H22O8/c1-37-22-13-15-26-25(17-22)29(31(41-26)20-6-4-3-5-7-20)33(36)39-23-12-14-24-27(18-23)40-28(30(24)34)16-19-8-10-21(11-9-19)32(35)38-2/h3-18H,1-2H3/b28-16-
• InChIKey: JRJNDPOBDFJSOD-NTFVMDSBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256786
• PubChem CID: 1805819

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.4358654
• LogD (pH = 7.4): 6.4358654
• Log P: 6.4358654
• Molar Refractivity: 151.1925 cm^3
• Polarizability: 59.70266 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds