3-chloro-1,3-diphenyl-1,2,3,4-tetrahydroquinoline-2,4-dione

• ChemBase ID: 80104
• Molecular Formular: C21H14ClNO2
• Molecular Mass: 347.79436
• Monoisotopic Mass: 347.07130637
• SMILES: N1(c2ccccc2)C(=O)C(c2ccccc2)(C(=O)c2ccccc12)Cl
• Canonical SMILES: O=C1c2ccccc2N(C(=O)C1(Cl)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H14ClNO2/c22-21(15-9-3-1-4-10-15)19(24)17-13-7-8-14-18(17)23(20(21)25)16-11-5-2-6-12-16/h1-14H
• InChIKey: HTCLTGCKIYITMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,3-diphenyl-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC Traditional name: 3-chloro-1,3-diphenylquinoline-2,4-dione
• Synonyms: 3-chloro-1,3-diphenyl-1,2,3,4-tetrahydroquinoline-2,4-dione

Database IDs

• MDL Number: MFCD00277631
• PubChem SID: 162067224
• PubChem CID: 2775806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.846067
• LogD (pH = 7.4): 4.846067
• Log P: 4.846067
• Molar Refractivity: 96.8842 cm^3
• Polarizability: 37.35845 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true