2-[4-(butan-2-yl)phenyl]-6-chloroquinoline-4-carbonyl chloride

• ChemBase ID: 56509
• Molecular Formular: C20H17Cl2NO
• Molecular Mass: 358.26108
• Monoisotopic Mass: 357.06871953
• SMILES: c1(c2c(nc(c1)c1ccc(cc1)C(CC)C)ccc(c2)Cl)C(=O)Cl
• Canonical SMILES: CCC(c1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)Cl)C
• InChI: InChI=1S/C20H17Cl2NO/c1-3-12(2)13-4-6-14(7-5-13)19-11-17(20(22)24)16-10-15(21)8-9-18(16)23-19/h4-12H,3H2,1-2H3
• InChIKey: RZVZGCRSHMOLQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butan-2-yl)phenyl]-6-chloroquinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-chloro-2-[4-(sec-butyl)phenyl]quinoline-4-carbonyl chloride
• Synonyms: 2-(4-sec-Butylphenyl)-6-chloroquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421295
• PubChem SID: 162061272
• PubChem CID: 46779411

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.648507
• LogD (pH = 7.4): 6.648511
• Log P: 6.6485114
• Molar Refractivity: 99.4548 cm^3
• Polarizability: 40.81957 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