3-chloro-1,3,6-triphenyl-1,2,3,4-tetrahydropyridine-2,4-dione

• ChemBase ID: 83770
• Molecular Formular: C23H16ClNO2
• Molecular Mass: 373.83164
• Monoisotopic Mass: 373.08695644
• SMILES: N1(c2ccccc2)C(=O)C(c2ccccc2)(C(=O)C=C1c1ccccc1)Cl
• Canonical SMILES: O=C1C=C(c2ccccc2)N(C(=O)C1(Cl)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H16ClNO2/c24-23(18-12-6-2-7-13-18)21(26)16-20(17-10-4-1-5-11-17)25(22(23)27)19-14-8-3-9-15-19/h1-16H
• InChIKey: RVRVVRYGNWPGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179957
• PubChem SID: 162070887
• PubChem CID: 2780906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3309035
• LogD (pH = 7.4): 5.3309035
• Log P: 5.3309035
• Molar Refractivity: 106.9458 cm^3
• Polarizability: 40.907803 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false