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

• ChemBase ID: 83451
• Molecular Formular: C23H18ClNO2
• Molecular Mass: 375.84752
• Monoisotopic Mass: 375.1026065
• SMILES: N1(C(=O)C(C(=O)c2ccccc12)(Cc1ccccc1)Cl)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)c2ccccc2C(=O)C1(Cl)Cc1ccccc1
• InChI: InChI=1S/C23H18ClNO2/c24-23(15-17-9-3-1-4-10-17)21(26)19-13-7-8-14-20(19)25(22(23)27)16-18-11-5-2-6-12-18/h1-14H,15-16H2
• InChIKey: BPLQLJJOVFZZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibenzyl-3-chloro-1,2,3,4-tetrahydroquinoline-2,4-dione
• IUPAC Traditional name: 1,3-dibenzyl-3-chloroquinoline-2,4-dione
• Synonyms: 1,3-dibenzyl-3-chloro-1,2,3,4-tetrahydroquinoline-2,4-dione

Database IDs

• MDL Number: MFCD00100796
• PubChem SID: 162070569
• PubChem CID: 2780320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.201243
• LogD (pH = 7.4): 5.201243
• Log P: 5.201243
• Molar Refractivity: 106.4742 cm^3
• Polarizability: 41.061806 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false