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

• ChemBase ID: 201861
• Molecular Formular: C32H22O6
• Molecular Mass: 502.51348
• Monoisotopic Mass: 502.14163842
• SMILES: c1(c(oc2c1cc(cc2)OC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(cc3)C)/O2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(cc1)C)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C32H22O6/c1-19-8-10-20(11-9-19)16-28-30(33)24-14-12-23(18-27(24)37-28)36-32(34)29-25-17-22(35-2)13-15-26(25)38-31(29)21-6-4-3-5-7-21/h3-18H,1-2H3/b28-16-
• InChIKey: ZTHFLSSPJTYMAX-NTFVMDSBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257771
• PubChem CID: 1762393

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.94581
• LogD (pH = 7.4): 6.94581
• Log P: 6.94581
• Molar Refractivity: 144.2084 cm^3
• Polarizability: 57.08239 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds