methyl 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate

• ChemBase ID: 275217
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: n1c(noc1CC)COc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1noc(n1)CC
• InChI: InChI=1S/C13H14N2O4/c1-3-12-14-11(15-19-12)8-18-10-6-4-9(5-7-10)13(16)17-2/h4-7H,3,8H2,1-2H3
• InChIKey: DTTHBEMHBVMWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
• IUPAC Traditional name: methyl 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
• Synonyms: methyl 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate

Database IDs

• MDL Number: MFCD18917295
• PubChem SID: 164331127
• PubChem CID: 52734347

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7062182
• LogD (pH = 7.4): 2.7062182
• Log P: 2.7062182
• Molar Refractivity: 68.3535 cm^3
• Polarizability: 25.641954 Å^3
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.203

Product Information

• Purity: 95%