3-azido-5-chloro-1,3,6-triphenyl-1,2,3,4-tetrahydropyridine-2,4-dione

• ChemBase ID: 83771
• Molecular Formular: C23H15ClN4O2
• Molecular Mass: 414.8438
• Monoisotopic Mass: 414.08835342
• SMILES: N1(c2ccccc2)C(=O)C(c2ccccc2)(C(=O)C(=C1c1ccccc1)Cl)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NC1(c2ccccc2)C(=O)N(c2ccccc2)C(=C(C1=O)Cl)c1ccccc1
• InChI: InChI=1S/C23H15ClN4O2/c24-19-20(16-10-4-1-5-11-16)28(18-14-8-3-9-15-18)22(30)23(21(19)29,26-27-25)17-12-6-2-7-13-17/h1-15H
• InChIKey: LJCSWOKTCLISLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179962
• PubChem SID: 162070888
• PubChem CID: 374158

CALCULATED PROPERTIES

• Acid pKa: 4.539745
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.084256
• LogD (pH = 7.4): 5.0717425
• Log P: 5.1856084
• Molar Refractivity: 114.9786 cm^3
• Polarizability: 43.177853 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false