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

• ChemBase ID: 198812
• Molecular Formular: C35H28O6
• Molecular Mass: 544.59322
• Monoisotopic Mass: 544.18858862
• SMILES: c1(c(oc2c1cc(cc2)OCC)c1ccccc1)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(cc3)C(C)C)/O2)cc1
• Canonical SMILES: CCOc1ccc2c(c1)c(C(=O)Oc1ccc3c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C3=O)c(o2)c1ccccc1
• InChI: InChI=1S/C35H28O6/c1-4-38-25-15-17-29-28(19-25)32(34(41-29)24-8-6-5-7-9-24)35(37)39-26-14-16-27-30(20-26)40-31(33(27)36)18-22-10-12-23(13-11-22)21(2)3/h5-21H,4H2,1-3H3/b31-18-
• InChIKey: BNWZLVGWQUEOHQ-MNBJERMJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254722
• PubChem CID: 1802808

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.034205
• LogD (pH = 7.4): 8.034205
• Log P: 8.034205
• Molar Refractivity: 158.1066 cm^3
• Polarizability: 62.61756 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds