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

• ChemBase ID: 56330
• Molecular Formular: C18H14ClNO2
• Molecular Mass: 311.76226
• Monoisotopic Mass: 311.07130637
• SMILES: c1(nc2c(c(c1)C(=O)Cl)cccc2)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc2ccccc2c(c1)C(=O)Cl
• InChI: InChI=1S/C18H14ClNO2/c1-2-22-17-10-6-4-8-13(17)16-11-14(18(19)21)12-7-3-5-9-15(12)20-16/h3-11H,2H2,1H3
• InChIKey: AXHZRMDYCNVONK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenyl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(2-ethoxyphenyl)quinoline-4-carbonyl chloride
• Synonyms: 2-(2-Ethoxyphenyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421059
• PubChem SID: 162061093
• PubChem CID: 46779237

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.55402
• LogD (pH = 7.4): 4.554025
• Log P: 4.554025
• Molar Refractivity: 87.07 cm^3
• Polarizability: 36.045856 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false