3-(2,2-dichloroacetyl)-4-hydroxy-1,6-diphenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 83769
• Molecular Formular: C19H13Cl2NO3
• Molecular Mass: 374.21742
• Monoisotopic Mass: 373.02724864
• SMILES: n1(c2ccccc2)c(=O)c(c(cc1c1ccccc1)O)C(=O)C(Cl)Cl
• Canonical SMILES: ClC(C(=O)c1c(O)cc(n(c1=O)c1ccccc1)c1ccccc1)Cl
• InChI: InChI=1S/C19H13Cl2NO3/c20-18(21)17(24)16-15(23)11-14(12-7-3-1-4-8-12)22(19(16)25)13-9-5-2-6-10-13/h1-11,18,23H
• InChIKey: OYWFXQKHSJOFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dichloroacetyl)-4-hydroxy-1,6-diphenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(2,2-dichloroacetyl)-4-hydroxy-1,6-diphenylpyridin-2-one
• Synonyms: 3-(2,2-dichloroacetyl)-4-hydroxy-1,6-diphenyl-1,2-dihydropyridin-2-one

Database IDs

• MDL Number: MFCD00179947
• PubChem SID: 162070886
• PubChem CID: 54695894

CALCULATED PROPERTIES

• Acid pKa: 5.9428644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8620691
• LogD (pH = 7.4): 2.5274081
• Log P: 3.9957843
• Molar Refractivity: 99.8962 cm^3
• Polarizability: 37.238514 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true