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

• ChemBase ID: 200974
• Molecular Formular: C26H22O7
• Molecular Mass: 446.44868
• Monoisotopic Mass: 446.13655304
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C26H22O7/c1-29-21-11-6-17(12-23(21)30-2)13-24-25(27)20-10-9-19(14-22(20)33-24)32-15-16-4-7-18(8-5-16)26(28)31-3/h4-14H,15H2,1-3H3/b24-13-
• InChIKey: CNRWTNUAKLAGSF-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256884
• PubChem CID: 1180301

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4572105
• LogD (pH = 7.4): 4.4572105
• Log P: 4.4572105
• Molar Refractivity: 123.0738 cm^3
• Polarizability: 46.841526 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds