2-(4-tert-butylphenyl)-6-ethylquinoline-4-carbonyl chloride

• ChemBase ID: 57115
• Molecular Formular: C22H22ClNO
• Molecular Mass: 351.86918
• Monoisotopic Mass: 351.13899201
• SMILES: c1(ccc2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)Cl)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)Cl
• InChI: InChI=1S/C22H22ClNO/c1-5-14-6-11-19-17(12-14)18(21(23)25)13-20(24-19)15-7-9-16(10-8-15)22(2,3)4/h6-13H,5H2,1-4H3
• InChIKey: IYEUNZWRDVNLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12198043
• PubChem SID: 162061878
• PubChem CID: 46779792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.857896
• LogD (pH = 7.4): 6.8579345
• Log P: 6.857935
• Molar Refractivity: 104.1663 cm^3
• Polarizability: 42.632565 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