6-methyl-2-(4-methylphenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56380
• Molecular Formular: C18H14ClNO
• Molecular Mass: 295.76286
• Monoisotopic Mass: 295.07639175
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)C)ccc(c2)C)C(=O)Cl
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)C
• InChI: InChI=1S/C18H14ClNO/c1-11-3-6-13(7-4-11)17-10-15(18(19)21)14-9-12(2)5-8-16(14)20-17/h3-10H,1-2H3
• InChIKey: XINBKQXTKABPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(4-methylphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-methyl-2-(4-methylphenyl)quinoline-4-carbonyl chloride
• Synonyms: 6-Methyl-2-(4-methylphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421141
• PubChem SID: 162061143
• PubChem CID: 46779284

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.38169
• LogD (pH = 7.4): 5.381731
• Log P: 5.3817315
• Molar Refractivity: 85.9406 cm^3
• Polarizability: 35.247437 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false