methyl 4-({[(2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate

• ChemBase ID: 200782
• Molecular Formular: C26H20O7
• Molecular Mass: 444.4328
• Monoisotopic Mass: 444.12090298
• SMILES: C\1(=C\c2ccc(C(=O)OC)cc2)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(=O)OC)/C2=O
• InChI: InChI=1S/C26H20O7/c1-30-25(28)18-7-3-16(4-8-18)13-23-24(27)21-12-11-20(14-22(21)33-23)32-15-17-5-9-19(10-6-17)26(29)31-2/h3-14H,15H2,1-2H3/b23-13-
• InChIKey: BIXAQBBHFULBQA-QRVIBDJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[(2Z)-2-{[4-(methoxycarbonyl)phenyl]methylidene}-3-oxo-1-benzofuran-6-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164256692
• PubChem CID: 1805544

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.77603
• LogD (pH = 7.4): 4.77603
• Log P: 4.77603
• Molar Refractivity: 122.1727 cm^3
• Polarizability: 46.227757 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds