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

• ChemBase ID: 56508
• Molecular Formular: C20H17Cl2NO
• Molecular Mass: 358.26108
• Monoisotopic Mass: 357.06871953
• SMILES: c1(c2c(nc(c1)c1ccc(C(C)(C)C)cc1)ccc(c2)Cl)C(=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)Cl
• InChI: InChI=1S/C20H17Cl2NO/c1-20(2,3)13-6-4-12(5-7-13)18-11-16(19(22)24)15-10-14(21)8-9-17(15)23-18/h4-11H,1-3H3
• InChIKey: XYVQIYYMOQMQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421294
• PubChem SID: 162061271
• PubChem CID: 46779410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.503986
• LogD (pH = 7.4): 6.5039897
• Log P: 6.5039897
• Molar Refractivity: 99.3289 cm^3
• Polarizability: 40.818974 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false