8-chloro-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride

• ChemBase ID: 56573
• Molecular Formular: C20H17Cl2NO2
• Molecular Mass: 374.26048
• Monoisotopic Mass: 373.06363415
• SMILES: n1c2c(c(cc1c1ccc(OCC(C)C)cc1)C(=O)Cl)cccc2Cl
• Canonical SMILES: CC(COc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C20H17Cl2NO2/c1-12(2)11-25-14-8-6-13(7-9-14)18-10-16(20(22)24)15-4-3-5-17(21)19(15)23-18/h3-10,12H,11H2,1-2H3
• InChIKey: ZYJACRAKWGBVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride
• IUPAC Traditional name: 8-chloro-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carbonyl chloride
• Synonyms: 8-Chloro-2-(4-isobutoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422851
• PubChem SID: 162061336
• PubChem CID: 46779471

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.045564
• LogD (pH = 7.4): 6.045565
• Log P: 6.045565
• Molar Refractivity: 100.8704 cm^3
• Polarizability: 41.577152 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false