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

• ChemBase ID: 199616
• Molecular Formular: C33H24O6
• Molecular Mass: 516.54006
• Monoisotopic Mass: 516.15728849
• SMILES: c1(c(oc2c1cc(OCc1ccccc1)cc2)C)C(=O)Oc1cc2c(C(=O)/C(=C/c3ccc(cc3)C)/O2)cc1
• Canonical SMILES: Cc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1c(C)oc2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C33H24O6/c1-20-8-10-22(11-9-20)16-30-32(34)26-14-12-25(18-29(26)39-30)38-33(35)31-21(2)37-28-15-13-24(17-27(28)31)36-19-23-6-4-3-5-7-23/h3-18H,19H2,1-2H3/b30-16-
• InChIKey: VHELUAKOFFYJPR-UHBFCERESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255526
• PubChem CID: 1804103

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.3026175
• LogD (pH = 7.4): 7.3026175
• Log P: 7.3026175
• Molar Refractivity: 148.957 cm^3
• Polarizability: 57.4525 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds