methyl 8-{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}octanoate

• ChemBase ID: 96634
• Molecular Formular: C18H21F3N2O4
• Molecular Mass: 386.3655496
• Monoisotopic Mass: 386.14534182
• SMILES: n1c(onc1c1ccc(cc1)OC(F)(F)F)CCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCc1onc(n1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H21F3N2O4/c1-25-16(24)8-6-4-2-3-5-7-15-22-17(23-27-15)13-9-11-14(12-10-13)26-18(19,20)21/h9-12H,2-8H2,1H3
• InChIKey: MXDFBAWVMAIEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}octanoate
• IUPAC Traditional name: methyl 8-{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}octanoate
• Synonyms: methyl 8-{3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}octanoate

Database IDs

• MDL Number: MFCD01765304
• PubChem SID: 162083283
• PubChem CID: 2781837

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.917506
• LogD (pH = 7.4): 5.917506
• Log P: 5.917506
• Molar Refractivity: 98.2636 cm^3
• Polarizability: 34.8581 Å^3
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false