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

• ChemBase ID: 80105
• Molecular Formular: C22H16ClNO2
• Molecular Mass: 361.82094
• Monoisotopic Mass: 361.08695644
• SMILES: N1(c2ccccc2)C(=O)C(C(=O)c2ccccc12)(Cc1ccccc1)Cl
• Canonical SMILES: O=C1c2ccccc2N(C(=O)C1(Cl)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H16ClNO2/c23-22(15-16-9-3-1-4-10-16)20(25)18-13-7-8-14-19(18)24(21(22)26)17-11-5-2-6-12-17/h1-14H,15H2
• InChIKey: CRNWGZQSAWNEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277632
• PubChem SID: 162067225
• PubChem CID: 2775807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.134728
• LogD (pH = 7.4): 5.134728
• Log P: 5.134728
• Molar Refractivity: 101.6392 cm^3
• Polarizability: 39.204906 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false