8-chloro-2-(4-methoxyphenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56551
• Molecular Formular: C17H11Cl2NO2
• Molecular Mass: 332.18074
• Monoisotopic Mass: 331.01668396
• SMILES: n1c2c(c(cc1c1ccc(cc1)OC)C(=O)Cl)cccc2Cl
• Canonical SMILES: COc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H11Cl2NO2/c1-22-11-7-5-10(6-8-11)15-9-13(17(19)21)12-3-2-4-14(18)16(12)20-15/h2-9H,1H3
• InChIKey: COCIVTXUFNHEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(4-methoxyphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 8-chloro-2-(4-methoxyphenyl)quinoline-4-carbonyl chloride
• Synonyms: 8-Chloro-2-(4-methoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422829
• PubChem SID: 162061314
• PubChem CID: 46779449

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.801261
• LogD (pH = 7.4): 4.801262
• Log P: 4.801262
• Molar Refractivity: 87.1262 cm^3
• Polarizability: 36.04462 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false