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

• ChemBase ID: 200194
• Molecular Formular: C31H19ClO6
• Molecular Mass: 522.93196
• Monoisotopic Mass: 522.08701601
• SMILES: c1(c(oc2c1cc(cc2)OC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(Cl)cc3)/O2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(cc1)Cl)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C31H19ClO6/c1-35-21-12-14-25-24(16-21)28(30(38-25)19-5-3-2-4-6-19)31(34)36-22-11-13-23-26(17-22)37-27(29(23)33)15-18-7-9-20(32)10-8-18/h2-17H,1H3/b27-15-
• InChIKey: NHEMVQRGGZHISL-DICXZTSXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256104
• PubChem CID: 1805377

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.036433
• LogD (pH = 7.4): 7.036433
• Log P: 7.036433
• Molar Refractivity: 143.972 cm^3
• Polarizability: 57.148857 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