ethyl 2-(2-chlorophenoxy)quinoline-4-carboxylate

• ChemBase ID: 56246
• Molecular Formular: C18H14ClNO3
• Molecular Mass: 327.76166
• Monoisotopic Mass: 327.06622099
• SMILES: c1(C(=O)OCC)c2c(nc(Oc3c(Cl)cccc3)c1)cccc2
• Canonical SMILES: CCOC(=O)c1cc(Oc2ccccc2Cl)nc2c1cccc2
• InChI: InChI=1S/C18H14ClNO3/c1-2-22-18(21)13-11-17(20-15-9-5-3-7-12(13)15)23-16-10-6-4-8-14(16)19/h3-11H,2H2,1H3
• InChIKey: DIVAEMJSMCMNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chlorophenoxy)quinoline-4-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chlorophenoxy)quinoline-4-carboxylate
• Synonyms: Ethyl 2-(2-chlorophenoxy)quinoline-4-carboxylate

Database IDs

• MDL Number: MFCD12197738
• PubChem SID: 162061009
• PubChem CID: 46779196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.189975
• LogD (pH = 7.4): 5.189975
• Log P: 5.189975
• Molar Refractivity: 88.1123 cm^3
• Polarizability: 35.423187 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false