2-{3-[(1E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl}phenol

• ChemBase ID: 223410
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: n1c(c2c(O)cccc2)onc1/C(=C/c1ccc(cc1)OC)/C
• Canonical SMILES: COc1ccc(cc1)/C=C(/c1noc(n1)c1ccccc1O)\C
• InChI: InChI=1S/C18H16N2O3/c1-12(11-13-7-9-14(22-2)10-8-13)17-19-18(23-20-17)15-5-3-4-6-16(15)21/h3-11,21H,1-2H3/b12-11+
• InChIKey: RMAYWRVTTBOATE-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(1E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl}phenol
• IUPAC Traditional name: 2-{3-[(1E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-1,2,4-oxadiazol-5-yl}phenol

Database IDs

• PubChem SID: 164279320
• PubChem CID: 45032363

CALCULATED PROPERTIES

• Acid pKa: 8.273764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.943651
• LogD (pH = 7.4): 4.890136
• Log P: 4.9443784
• Molar Refractivity: 99.6175 cm^3
• Polarizability: 33.865112 Å^3
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds