(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4-dimethoxybenzoate

• ChemBase ID: 199463
• Molecular Formular: C26H22O8
• Molecular Mass: 462.44808
• Monoisotopic Mass: 462.13146766
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(cc1)OC)OC)cc2
• Canonical SMILES: COc1ccc(c(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc(c(c1)OC)OC)OC
• InChI: InChI=1S/C26H22O8/c1-29-17-7-10-20(30-2)16(11-17)13-24-25(27)19-8-6-18(14-22(19)34-24)33-26(28)15-5-9-21(31-3)23(12-15)32-4/h5-14H,1-4H3/b24-13-
• InChIKey: HBAXSLUMBKOLCJ-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3,4-dimethoxybenzoate
• IUPAC Traditional name: (2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 3,4-dimethoxybenzoate

Database IDs

• PubChem SID: 164255373
• PubChem CID: 1803589

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.2330246
• LogD (pH = 7.4): 4.2330246
• Log P: 4.2330246
• Molar Refractivity: 124.702 cm^3
• Polarizability: 47.52227 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds