6-chloro-2-(2-ethoxyphenyl)quinoline-4-carbonyl chloride

• ChemBase ID: 56521
• Molecular Formular: C18H13Cl2NO2
• Molecular Mass: 346.20732
• Monoisotopic Mass: 345.03233402
• SMILES: c1(nc2c(c(c1)C(=O)Cl)cc(cc2)Cl)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc2ccc(cc2c(c1)C(=O)Cl)Cl
• InChI: InChI=1S/C18H13Cl2NO2/c1-2-23-17-6-4-3-5-12(17)16-10-14(18(20)22)13-9-11(19)7-8-15(13)21-16/h3-10H,2H2,1H3
• InChIKey: HFGNLWWDEVDTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(2-ethoxyphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-chloro-2-(2-ethoxyphenyl)quinoline-4-carbonyl chloride
• Synonyms: 6-Chloro-2-(2-ethoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421308
• PubChem SID: 162061284
• PubChem CID: 46779423

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1580696
• LogD (pH = 7.4): 5.15807
• Log P: 5.15807
• Molar Refractivity: 91.8748 cm^3
• Polarizability: 37.869022 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false