2,4,7-trichloro-8-methyl-3-phenylquinoline

• ChemBase ID: 80287
• Molecular Formular: C16H10Cl3N
• Molecular Mass: 322.6163
• Monoisotopic Mass: 320.98788237
• SMILES: n1c(c(c(c2ccc(c(c12)C)Cl)Cl)c1ccccc1)Cl
• Canonical SMILES: Clc1nc2c(c(c1c1ccccc1)Cl)ccc(c2C)Cl
• InChI: InChI=1S/C16H10Cl3N/c1-9-12(17)8-7-11-14(18)13(16(19)20-15(9)11)10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: PWRCVVCXUMOSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,7-trichloro-8-methyl-3-phenylquinoline
• IUPAC Traditional name: 2,4,7-trichloro-8-methyl-3-phenylquinoline
• Synonyms: 2,4,7-trichloro-8-methyl-3-phenylquinoline

Database IDs

• MDL Number: MFCD00829638
• PubChem SID: 162067407
• PubChem CID: 2775982

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3238583
• LogD (pH = 7.4): 6.3238583
• Log P: 6.3238583
• Molar Refractivity: 85.6324 cm^3
• Polarizability: 35.348007 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false