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

• ChemBase ID: 192080
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: n1c(noc1c1cc(OC)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1cccc(c1)OC
• InChI: InChI=1S/C16H14N2O3/c1-19-13-8-6-11(7-9-13)15-17-16(21-18-15)12-4-3-5-14(10-12)20-2/h3-10H,1-2H3
• InChIKey: KCUBFRBGEDIMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247990
• PubChem CID: 789856

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8081505
• LogD (pH = 7.4): 3.8081505
• Log P: 3.8081505
• Molar Refractivity: 100.1132 cm^3
• Polarizability: 31.026505 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds