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

• ChemBase ID: 200518
• 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(OCC(=O)c1ccccc1)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C26H22O7/c1-29-21-12-9-17(25(30-2)26(21)31-3)13-23-24(28)19-11-10-18(14-22(19)33-23)32-15-20(27)16-7-5-4-6-8-16/h4-14H,15H2,1-3H3/b23-13-
• InChIKey: LIUCROLEAGBXJC-QRVIBDJDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256428
• PubChem CID: 1758086

CALCULATED PROPERTIES

• Acid pKa: 16.67123
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.8038116
• LogD (pH = 7.4): 3.8038116
• Log P: 3.8038116
• Molar Refractivity: 122.8008 cm^3
• Polarizability: 46.841587 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds