2-(4-butylphenyl)-6-chloroquinoline-4-carbonyl chloride

• ChemBase ID: 56506
• Molecular Formular: C20H17Cl2NO
• Molecular Mass: 358.26108
• Monoisotopic Mass: 357.06871953
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)CCCC)ccc(c2)Cl)C(=O)Cl
• Canonical SMILES: CCCCc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)Cl
• InChI: InChI=1S/C20H17Cl2NO/c1-2-3-4-13-5-7-14(8-6-13)19-12-17(20(22)24)16-11-15(21)9-10-18(16)23-19/h5-12H,2-4H2,1H3
• InChIKey: JFWFGTHFKCQWIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butylphenyl)-6-chloroquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(4-butylphenyl)-6-chloroquinoline-4-carbonyl chloride
• Synonyms: 2-(4-Butylphenyl)-6-chloroquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421292
• PubChem SID: 162061269
• PubChem CID: 46779408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.806057
• LogD (pH = 7.4): 6.806061
• Log P: 6.806061
• Molar Refractivity: 99.5072 cm^3
• Polarizability: 40.82029 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