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

• ChemBase ID: 199966
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc(OC)ccc1)cc2
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1)OC)OC)/C2=O
• InChI: InChI=1S/C25H20O7/c1-28-17-6-4-5-16(13-17)25(27)31-18-8-9-19-21(14-18)32-23(24(19)26)12-15-7-10-20(29-2)22(11-15)30-3/h4-14H,1-3H3/b23-12-
• InChIKey: SPMRVLVUXYVXKS-FMCGGJTJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255876
• PubChem CID: 1804543

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: 44.9877 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