6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-1,2,3,4-tetrahydropyridine-2,4-dione

• ChemBase ID: 85274
• Molecular Formular: C21H18Cl3NO2
• Molecular Mass: 422.73212
• Monoisotopic Mass: 421.04031186
• SMILES: N1(c2ccc(cc2)Cl)C(=O)C(c2ccccc2)(Cl)C(=O)C(=C1C(C)(C)C)Cl
• Canonical SMILES: Clc1ccc(cc1)N1C(=C(Cl)C(=O)C(C1=O)(Cl)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C21H18Cl3NO2/c1-20(2,3)17-16(23)18(26)21(24,13-7-5-4-6-8-13)19(27)25(17)15-11-9-14(22)10-12-15/h4-12H,1-3H3
• InChIKey: DJKWFDAABPEIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-1,2,3,4-tetrahydropyridine-2,4-dione
• IUPAC Traditional name: 6-tert-butyl-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4-dione
• Synonyms: 6-(tert-butyl)-3,5-dichloro-1-(4-chlorophenyl)-3-phenylpyridine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD01313168
• PubChem SID: 162072390
• PubChem CID: 2795263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2217317
• LogD (pH = 7.4): 6.2217317
• Log P: 6.2217317
• Molar Refractivity: 110.0716 cm^3
• Polarizability: 42.34816 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false