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

• ChemBase ID: 283406
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: n1c(noc1CC(C)(C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CC(C)(C)C
• InChI: InChI=1S/C15H18N2O3/c1-15(2,3)9-12-16-13(17-20-12)10-5-7-11(8-6-10)14(18)19-4/h5-8H,9H2,1-4H3
• InChIKey: HHAGTOMPGSDOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502000
• PubChem SID: 180668937
• PubChem CID: 54595762

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1507716
• LogD (pH = 7.4): 4.150772
• Log P: 4.150772
• Molar Refractivity: 86.8028 cm^3
• Polarizability: 29.268524 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.693

Product Information

• Purity: 95%