(2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-6-(2-oxo-2-phenylethoxy)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 199754
• Molecular Formular: C26H20O5
• Molecular Mass: 412.434
• Monoisotopic Mass: 412.13107374
• SMILES: c12c(O/C(=C\C=C\c3c(OC)cccc3)/C1=O)cc(OCC(=O)c1ccccc1)cc2
• Canonical SMILES: COc1ccccc1/C=C/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C26H20O5/c1-29-23-12-6-5-10-19(23)11-7-13-24-26(28)21-15-14-20(16-25(21)31-24)30-17-22(27)18-8-3-2-4-9-18/h2-16H,17H2,1H3/b11-7+,24-13-
• InChIKey: GXBQNTGJVRNEHB-KNXZYVGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-6-(2-oxo-2-phenylethoxy)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-2-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]-6-(2-oxo-2-phenylethoxy)-1-benzofuran-3-one

Database IDs

• PubChem SID: 164255664
• PubChem CID: 1756115

CALCULATED PROPERTIES

• Acid pKa: 16.671238
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.64637
• LogD (pH = 7.4): 4.64637
• Log P: 4.64637
• Molar Refractivity: 120.193 cm^3
• Polarizability: 45.2386 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds