ethyl 2-[(3,5-dichloroquinolin-8-yl)oxy]acetate

• ChemBase ID: 168498
• Molecular Formular: C13H11Cl2NO3
• Molecular Mass: 300.13734
• Monoisotopic Mass: 299.01159858
• SMILES: c1cc(c2c(c1OCC(=O)OCC)ncc(c2)Cl)Cl
• Canonical SMILES: CCOC(=O)COc1ccc(c2c1ncc(c2)Cl)Cl
• InChI: InChI=1S/C13H11Cl2NO3/c1-2-18-12(17)7-19-11-4-3-10(15)9-5-8(14)6-16-13(9)11/h3-6H,2,7H2,1H3
• InChIKey: ALLATOGUWSCHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3,5-dichloroquinolin-8-yl)oxy]acetate
• IUPAC Traditional name: ethyl 2-[(3,5-dichloroquinolin-8-yl)oxy]acetate
• Synonyms: Ethyl 2-(3,5-Dichloroquinolin-8-yloxy)acetate

Database IDs

• PubChem SID: 162262630
• PubChem CID: 53435008

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.162002
• LogD (pH = 7.4): 3.1620038
• Log P: 3.162004
• Molar Refractivity: 71.6544 cm^3
• Polarizability: 29.543512 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E915925

A dichloro-8-quinolinol derivative used as antifungal agent.

REFERENCES

• Gershon, H., et al.: J. Pharm. Sci., 80, 542 (1992)