2-(4-tert-butylphenyl)-6-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56389
• Molecular Formular: C21H20ClNO
• Molecular Mass: 337.8426
• Monoisotopic Mass: 337.12334195
• SMILES: c1(c2c(nc(c1)c1ccc(C(C)(C)C)cc1)ccc(c2)C)C(=O)Cl
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)Cl
• InChI: InChI=1S/C21H20ClNO/c1-13-5-10-18-16(11-13)17(20(22)24)12-19(23-18)14-6-8-15(9-7-14)21(2,3)4/h5-12H,1-4H3
• InChIKey: QBQZGFFCHFHJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-6-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-6-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(4-tert-Butylphenyl)-6-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421150
• PubChem SID: 162061152
• PubChem CID: 46779293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4133263
• LogD (pH = 7.4): 6.413366
• Log P: 6.4133663
• Molar Refractivity: 99.5653 cm^3
• Polarizability: 40.786224 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false