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

• ChemBase ID: 198448
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)c1ccccc1)cc2
• Canonical SMILES: COc1ccc(c(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)c1ccccc1)OC
• InChI: InChI=1S/C25H20O6/c1-28-18-9-11-22(29-2)17(12-18)13-24-25(27)20-10-8-19(14-23(20)31-24)30-15-21(26)16-6-4-3-5-7-16/h3-14H,15H2,1-2H3/b24-13-
• InChIKey: UHFJHVMTRMCAPW-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254358
• PubChem CID: 1802402

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: 44.31113 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