(2Z)-6-(2-oxo-2-phenylethoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 202037
• Molecular Formular: C26H22O7
• Molecular Mass: 446.44868
• Monoisotopic Mass: 446.13655304
• SMILES: C\1(=C\c2c(cc(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)c1ccccc1)cc2
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)c1ccccc1)OC
• InChI: InChI=1S/C26H22O7/c1-29-21-14-24(31-3)23(30-2)11-17(21)12-25-26(28)19-10-9-18(13-22(19)33-25)32-15-20(27)16-7-5-4-6-8-16/h4-14H,15H2,1-3H3/b25-12-
• InChIKey: NLZIKYUCWJRXFU-ROTLSHHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-(2-oxo-2-phenylethoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-(2-oxo-2-phenylethoxy)-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164257947
• PubChem CID: 1762891

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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: 46.839237 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds