methyl 4-{[(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate

• ChemBase ID: 201303
• 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(OCC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)C(=O)OC)/C2=O
• InChI: InChI=1S/C26H20O7/c1-30-19-9-7-17(8-10-19)22(27)15-32-20-11-12-21-23(14-20)33-24(25(21)28)13-16-3-5-18(6-4-16)26(29)31-2/h3-14H,15H2,1-2H3/b24-13-
• InChIKey: YGURREBNYMNOOA-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl}benzoate

Database IDs

• PubChem SID: 164257213
• PubChem CID: 1759542

CALCULATED PROPERTIES

• Acid pKa: 16.85147
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.122631
• LogD (pH = 7.4): 4.122631
• Log P: 4.122631
• Molar Refractivity: 121.8997 cm^3
• Polarizability: 46.223564 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