(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methoxybenzoate

• ChemBase ID: 201790
• Molecular Formular: C25H20O7
• Molecular Mass: 432.4221
• Monoisotopic Mass: 432.12090298
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1)cc2
• Canonical SMILES: COc1ccc(c(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccccc1OC)OC
• InChI: InChI=1S/C25H20O7/c1-28-16-9-11-20(29-2)15(12-16)13-23-24(26)18-10-8-17(14-22(18)32-23)31-25(27)19-6-4-5-7-21(19)30-3/h4-14H,1-3H3/b23-13-
• InChIKey: CNKGYIYODVRMDX-QRVIBDJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methoxybenzoate
• IUPAC Traditional name: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 2-methoxybenzoate

Database IDs

• PubChem SID: 164257700
• PubChem CID: 1762188

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: 44.98975 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