7-chloro-8-methyl-2-(4-propylphenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56582
• Molecular Formular: C20H17Cl2NO
• Molecular Mass: 358.26108
• Monoisotopic Mass: 357.06871953
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C20H17Cl2NO/c1-3-4-13-5-7-14(8-6-13)18-11-16(20(22)24)15-9-10-17(21)12(2)19(15)23-18/h5-11H,3-4H2,1-2H3
• InChIKey: MIZLKSVQPUOMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-(4-propylphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 7-chloro-8-methyl-2-(4-propylphenyl)quinoline-4-carbonyl chloride
• Synonyms: 7-Chloro-8-methyl-2-(4-propylphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422860
• PubChem SID: 162061345
• PubChem CID: 46779480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.874909
• LogD (pH = 7.4): 6.874913
• Log P: 6.8749137
• Molar Refractivity: 99.9474 cm^3
• Polarizability: 40.744816 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