7-chloro-2-(3,4-dimethylphenyl)-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56594
• Molecular Formular: C19H15Cl2NO
• Molecular Mass: 344.2345
• Monoisotopic Mass: 343.05306947
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C19H15Cl2NO/c1-10-4-5-13(8-11(10)2)17-9-15(19(21)23)14-6-7-16(20)12(3)18(14)22-17/h4-9H,1-3H3
• InChIKey: HVBUHSJCKQENAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(3,4-dimethylphenyl)-8-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 7-chloro-2-(3,4-dimethylphenyl)-8-methylquinoline-4-carbonyl chloride
• Synonyms: 7-Chloro-2-(3,4-dimethylphenyl)-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422872
• PubChem SID: 162061357
• PubChem CID: 46779492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4991927
• LogD (pH = 7.4): 6.4991975
• Log P: 6.4991975
• Molar Refractivity: 95.7866 cm^3
• Polarizability: 38.82013 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