ethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate

• ChemBase ID: 292645
• Molecular Formular: C17H15ClF3NO4
• Molecular Mass: 389.7535096
• Monoisotopic Mass: 389.06417031
• SMILES: CCOC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1
• Canonical SMILES: CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C17H15ClF3NO4/c1-3-24-16(23)10(2)25-12-4-6-13(7-5-12)26-15-14(18)8-11(9-22-15)17(19,20)21/h4-10H,3H2,1-2H3
• InChIKey: XCLXGCQTGNGHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
• IUPAC Traditional name: ethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
• Synonyms: Ethyl 2-(4-((3-chloro-5-(trifluoromethyl)pyridin-2-yl)oxy)phenoxy)propanoate

Database IDs

• CAS Number: 69806-42-4
• PubChem SID: 180678176
• PubChem CID: 13772704

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7239895
• LogD (pH = 7.4): 4.7239895
• Log P: 4.7239895
• Molar Refractivity: 87.7933 cm^3
• Polarizability: 33.593487 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%