2-[4-(butan-2-yl)phenyl]-6,8-dimethylquinoline-4-carbonyl chloride

• ChemBase ID: 56466
• Molecular Formular: C22H22ClNO
• Molecular Mass: 351.86918
• Monoisotopic Mass: 351.13899201
• SMILES: n1c2c(c(cc1c1ccc(cc1)C(CC)C)C(=O)Cl)cc(cc2C)C
• Canonical SMILES: CCC(c1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C22H22ClNO/c1-5-14(3)16-6-8-17(9-7-16)20-12-19(22(23)25)18-11-13(2)10-15(4)21(18)24-20/h6-12,14H,5H2,1-4H3
• InChIKey: BGLVZBUMDPNCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butan-2-yl)phenyl]-6,8-dimethylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 6,8-dimethyl-2-[4-(sec-butyl)phenyl]quinoline-4-carbonyl chloride
• Synonyms: 2-(4-sec-Butylphenyl)-6,8-dimethylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421247
• PubChem SID: 162061229
• PubChem CID: 46779370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.071269
• LogD (pH = 7.4): 7.0713086
• Log P: 7.071309
• Molar Refractivity: 104.7324 cm^3
• Polarizability: 42.551792 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