6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl chloride

• ChemBase ID: 56388
• Molecular Formular: C21H20ClNO
• Molecular Mass: 337.8426
• Monoisotopic Mass: 337.12334195
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)CC(C)C)ccc(c2)C)C(=O)Cl
• Canonical SMILES: CC(Cc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)C)C
• InChI: InChI=1S/C21H20ClNO/c1-13(2)10-15-5-7-16(8-6-15)20-12-18(21(22)24)17-11-14(3)4-9-19(17)23-20/h4-9,11-13H,10H2,1-3H3
• InChIKey: WYBBKQFATNEKEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-methyl-2-[4-(2-methylpropyl)phenyl]quinoline-4-carbonyl chloride
• Synonyms: 2-(4-Isobutylphenyl)-6-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421149
• PubChem SID: 162061151
• PubChem CID: 46779292

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.557847
• LogD (pH = 7.4): 6.5578876
• Log P: 6.557888
• Molar Refractivity: 99.6912 cm^3
• Polarizability: 40.787445 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false