2-(4-tert-butylphenyl)-7-chloro-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56586
• Molecular Formular: C21H19Cl2NO
• Molecular Mass: 372.28766
• Monoisotopic Mass: 371.08436959
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: ClC(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H19Cl2NO/c1-12-17(22)10-9-15-16(20(23)25)11-18(24-19(12)15)13-5-7-14(8-6-13)21(2,3)4/h5-11H,1-4H3
• InChIKey: OEKKTIRITXKVKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-7-chloro-8-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-7-chloro-8-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(4-tert-Butylphenyl)-7-chloro-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422864
• PubChem SID: 162061349
• PubChem CID: 46779484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.0174065
• LogD (pH = 7.4): 7.0174108
• Log P: 7.017411
• Molar Refractivity: 104.3701 cm^3
• Polarizability: 42.58934 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