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

• ChemBase ID: 279443
• Molecular Formular: C18H18F3NO4
• Molecular Mass: 369.3350296
• Monoisotopic Mass: 369.11879272
• SMILES: C(c1cnc(Oc2ccc(OC(C(=O)OCCC)C)cc2)cc1)(F)(F)F
• Canonical SMILES: CCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C18H18F3NO4/c1-3-10-24-17(23)12(2)25-14-5-7-15(8-6-14)26-16-9-4-13(11-22-16)18(19,20)21/h4-9,11-12H,3,10H2,1-2H3
• InChIKey: YCTPTBUUJGAODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233667
• PubChem SID: 164335353
• PubChem CID: 54595293

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.642459
• LogD (pH = 7.4): 4.642467
• Log P: 4.6424675
• Molar Refractivity: 87.5125 cm^3
• Polarizability: 33.400692 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.677

Product Information

• Purity: 95%