3,5-dichloro-1-(4-chlorophenyl)-3-phenyl-6-(propan-2-yl)-1,2,3,4-tetrahydropyridine-2,4-dione

• ChemBase ID: 85275
• Molecular Formular: C20H16Cl3NO2
• Molecular Mass: 408.70554
• Monoisotopic Mass: 407.0246618
• SMILES: N1(c2ccc(cc2)Cl)C(=O)C(c2ccccc2)(C(=O)C(=C1C(C)C)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)N1C(=C(Cl)C(=O)C(C1=O)(Cl)c1ccccc1)C(C)C
• InChI: InChI=1S/C20H16Cl3NO2/c1-12(2)17-16(22)18(25)20(23,13-6-4-3-5-7-13)19(26)24(17)15-10-8-14(21)9-11-15/h3-12H,1-2H3
• InChIKey: JITSQOKWXVCCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01313169
• PubChem SID: 162072391
• PubChem CID: 2795264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.843731
• LogD (pH = 7.4): 5.843731
• Log P: 5.843731
• Molar Refractivity: 105.6735 cm^3
• Polarizability: 40.514202 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false