5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole

• ChemBase ID: 238770
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: n1c(onc1c1ccc(cc1)OC)C(Cl)C
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)C(Cl)C
• InChI: InChI=1S/C11H11ClN2O2/c1-7(12)11-13-10(14-16-11)8-3-5-9(15-2)6-4-8/h3-7H,1-2H3
• InChIKey: KLXXFYYQCQGACJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
• Synonyms: 5-(1-chloroethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD12189041
• PubChem SID: 164294680
• PubChem CID: 23184363

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2625716
• LogD (pH = 7.4): 3.2625716
• Log P: 3.2625716
• Molar Refractivity: 72.2362 cm^3
• Polarizability: 23.761621 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.725

Product Information

• Purity: 95%