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

• ChemBase ID: 201613
• Molecular Formular: C35H28O6
• Molecular Mass: 544.59322
• Monoisotopic Mass: 544.18858862
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(cc3)C(C)C)/O2)cc1
• Canonical SMILES: O=C(c1c(C)oc2c1cc(OCc1ccccc1)cc2)Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(C)C)/C2=O
• InChI: InChI=1S/C35H28O6/c1-21(2)25-11-9-23(10-12-25)17-32-34(36)28-15-13-27(19-31(28)41-32)40-35(37)33-22(3)39-30-16-14-26(18-29(30)33)38-20-24-7-5-4-6-8-24/h4-19,21H,20H2,1-3H3/b32-17-
• InChIKey: LGPPIFVVBVMZED-KYHGBAKBSA-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-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: (2Z)-2-[(4-isopropylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 5-(benzyloxy)-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• PubChem SID: 164257523
• PubChem CID: 1760576

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: 61.139347 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