2-(chloromethyl)-5-[3-methoxy-4-(propan-2-yloxy)phenyl]-1,3,4-oxadiazole

• ChemBase ID: 279817
• Molecular Formular: C13H15ClN2O3
• Molecular Mass: 282.7228
• Monoisotopic Mass: 282.07712003
• SMILES: n1c(oc(n1)CCl)c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(C)C)c1nnc(o1)CCl
• InChI: InChI=1S/C13H15ClN2O3/c1-8(2)18-10-5-4-9(6-11(10)17-3)13-16-15-12(7-14)19-13/h4-6,8H,7H2,1-3H3
• InChIKey: BBBJCZARSNGBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-[3-methoxy-4-(propan-2-yloxy)phenyl]-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(4-isopropoxy-3-methoxyphenyl)-1,3,4-oxadiazole
• Synonyms: 2-(chloromethyl)-5-(4-isopropoxy-3-methoxyphenyl)-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD08444936
• PubChem SID: 164335727
• PubChem CID: 16228369

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0979047
• LogD (pH = 7.4): 2.0979047
• Log P: 2.0979047
• Molar Refractivity: 83.3729 cm^3
• Polarizability: 28.140394 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.877

Product Information

• Purity: 95%