7-chloro-8-methyl-2-[4-(propan-2-yl)phenyl]quinoline-4-carbonyl chloride

• ChemBase ID: 56584
• Molecular Formular: C20H17Cl2NO
• Molecular Mass: 358.26108
• Monoisotopic Mass: 357.06871953
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1ccc(cc1)C(C)C
• Canonical SMILES: ClC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H17Cl2NO/c1-11(2)13-4-6-14(7-5-13)18-10-16(20(22)24)15-8-9-17(21)12(3)19(15)23-18/h4-11H,1-3H3
• InChIKey: QMVBCKUQAHDNPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-[4-(propan-2-yl)phenyl]quinoline-4-carbonyl chloride
• IUPAC Traditional name: 7-chloro-2-(4-isopropylphenyl)-8-methylquinoline-4-carbonyl chloride
• Synonyms: 7-Chloro-2-(4-isopropylphenyl)-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422862
• PubChem SID: 162061347
• PubChem CID: 46779482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.7173595
• LogD (pH = 7.4): 6.717364
• Log P: 6.717364
• Molar Refractivity: 99.895 cm^3
• Polarizability: 40.744217 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