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

• ChemBase ID: 56590
• Molecular Formular: C21H19Cl2NO
• Molecular Mass: 372.28766
• Monoisotopic Mass: 371.08436959
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C21H19Cl2NO/c1-3-4-5-14-6-8-15(9-7-14)19-12-17(21(23)25)16-10-11-18(22)13(2)20(16)24-19/h6-12H,3-5H2,1-2H3
• InChIKey: XMODLJONGCHBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422868
• PubChem SID: 162061353
• PubChem CID: 46779488

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.3194776
• LogD (pH = 7.4): 7.3194823
• Log P: 7.3194823
• Molar Refractivity: 104.5484 cm^3
• Polarizability: 42.590656 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false