2-(4-butylphenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56316
• Molecular Formular: C20H18ClNO
• Molecular Mass: 323.81602
• Monoisotopic Mass: 323.10769188
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)CCCC)C(=O)Cl
• Canonical SMILES: CCCCc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)Cl
• InChI: InChI=1S/C20H18ClNO/c1-2-3-6-14-9-11-15(12-10-14)19-13-17(20(21)23)16-7-4-5-8-18(16)22-19/h4-5,7-13H,2-3,6H2,1H3
• InChIKey: AKTZIVVREYMEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421020
• PubChem SID: 162061079
• PubChem CID: 46779225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2019844
• LogD (pH = 7.4): 6.202016
• Log P: 6.202016
• Molar Refractivity: 94.7024 cm^3
• Polarizability: 39.024017 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