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

• ChemBase ID: 200878
• Molecular Formular: C26H22O7
• Molecular Mass: 446.44868
• Monoisotopic Mass: 446.13655304
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)C)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C26H22O7/c1-15-5-7-16(8-6-15)26(28)32-18-10-11-19-21(14-18)33-22(23(19)27)13-17-9-12-20(29-2)25(31-4)24(17)30-3/h5-14H,1-4H3/b22-13-
• InChIKey: WQXPNZLTZMVAAG-XKZIYDEJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256788
• PubChem CID: 1805829

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.904117
• LogD (pH = 7.4): 4.904117
• Log P: 4.904117
• Molar Refractivity: 123.28 cm^3
• Polarizability: 46.75337 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