5-(chloromethyl)-3-(4-methoxyphenoxymethyl)-1,2,4-oxadiazole

• ChemBase ID: 252585
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: n1c(noc1CCl)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1noc(n1)CCl
• InChI: InChI=1S/C11H11ClN2O3/c1-15-8-2-4-9(5-3-8)16-7-10-13-11(6-12)17-14-10/h2-5H,6-7H2,1H3
• InChIKey: NXQXDXDFLCIEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(4-methoxyphenoxymethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(4-methoxyphenoxymethyl)-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD08444415
• PubChem SID: 164308495
• PubChem CID: 16227309

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3828754
• LogD (pH = 7.4): 2.3828754
• Log P: 2.3828754
• Molar Refractivity: 62.9177 cm^3
• Polarizability: 23.83325 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%