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

• ChemBase ID: 199408
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)c2c(O1)cc(OCC(=O)c1ccccc1)cc2
• Canonical SMILES: COc1c(cccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C25H20O6/c1-28-21-10-6-9-17(25(21)29-2)13-23-24(27)19-12-11-18(14-22(19)31-23)30-15-20(26)16-7-4-3-5-8-16/h3-14H,15H2,1-2H3/b23-13-
• InChIKey: OPMYDWIRRUNGTK-QRVIBDJDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255318
• PubChem CID: 1755325

CALCULATED PROPERTIES

• Acid pKa: 16.67123
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.9614828
• LogD (pH = 7.4): 3.9614828
• Log P: 3.9614828
• Molar Refractivity: 116.3376 cm^3
• Polarizability: 44.313526 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds