(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-methoxybenzoate

• ChemBase ID: 201932
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: C\1(=C\c2c(cc(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)OC)cc2
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(cc1OC)OC)/C2=O
• InChI: InChI=1S/C25H20O7/c1-28-17-7-4-15(5-8-17)25(27)31-19-10-11-20-22(14-19)32-23(24(20)26)12-16-6-9-18(29-2)13-21(16)30-3/h4-14H,1-3H3/b23-12-
• InChIKey: NWNOWPBQIFIMFN-FMCGGJTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-methoxybenzoate
• IUPAC Traditional name: (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164257842
• PubChem CID: 1762573

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.390696
• LogD (pH = 7.4): 4.390696
• Log P: 4.390696
• Molar Refractivity: 118.2388 cm^3
• Polarizability: 44.987183 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds