3-chloro-1-methyl-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione

• ChemBase ID: 80101
• Molecular Formular: C16H12ClNO2
• Molecular Mass: 285.72498
• Monoisotopic Mass: 285.05565631
• SMILES: N1(C(=O)C(c2ccccc2)(C(=O)c2ccccc12)Cl)C
• Canonical SMILES: CN1c2ccccc2C(=O)C(C1=O)(Cl)c1ccccc1
• InChI: InChI=1S/C16H12ClNO2/c1-18-13-10-6-5-9-12(13)14(19)16(17,15(18)20)11-7-3-2-4-8-11/h2-10H,1H3
• InChIKey: YSJFCVWHCURVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-methyl-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC Traditional name: 3-chloro-1-methyl-3-phenylquinoline-2,4-dione
• Synonyms: 3-chloro-1-methyl-3-phenyl-1,2,3,4-tetrahydroquinoline-2,4-dione

Database IDs

• MDL Number: MFCD00277625
• PubChem SID: 162067221
• PubChem CID: 2775802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1881084
• LogD (pH = 7.4): 3.1881084
• Log P: 3.1881084
• Molar Refractivity: 77.1066 cm^3
• Polarizability: 29.629593 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true