3,5-dichloro-1,3,6-triphenyl-1,2,3,4-tetrahydropyridine-2,4-dione

• ChemBase ID: 83602
• Molecular Formular: C23H15Cl2NO2
• Molecular Mass: 408.2767
• Monoisotopic Mass: 407.04798409
• SMILES: N1(c2ccccc2)C(=O)C(c2ccccc2)(C(=O)C(=C1c1ccccc1)Cl)Cl
• Canonical SMILES: ClC1=C(c2ccccc2)N(c2ccccc2)C(=O)C(C1=O)(Cl)c1ccccc1
• InChI: InChI=1S/C23H15Cl2NO2/c24-19-20(16-10-4-1-5-11-16)26(18-14-8-3-9-15-18)22(28)23(25,21(19)27)17-12-6-2-7-13-17/h1-15H
• InChIKey: YCSJNACFRLKMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-1,3,6-triphenyl-1,2,3,4-tetrahydropyridine-2,4-dione
• IUPAC Traditional name: 3,5-dichloro-1,3,6-triphenylpyridine-2,4-dione
• Synonyms: 3,5-dichloro-1,3,6-triphenyl-1,2,3,4-tetrahydropyridine-2,4-dione

Database IDs

• MDL Number: MFCD00101119
• PubChem SID: 162070719
• PubChem CID: 2780587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.719856
• LogD (pH = 7.4): 5.719856
• Log P: 5.719856
• Molar Refractivity: 111.7371 cm^3
• Polarizability: 42.741783 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false