4-[(1E)-2-[5-(2-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]prop-1-en-1-yl]-2-methoxyphenyl acetate

• ChemBase ID: 223924
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: n1c(c2c(O)cccc2)onc1/C(=C/c1cc(c(OC(=O)C)cc1)OC)/C
• Canonical SMILES: COc1cc(ccc1OC(=O)C)/C=C(/c1noc(n1)c1ccccc1O)\C
• InChI: InChI=1S/C20H18N2O5/c1-12(10-14-8-9-17(26-13(2)23)18(11-14)25-3)19-21-20(27-22-19)15-6-4-5-7-16(15)24/h4-11,24H,1-3H3/b12-10+
• InChIKey: JPCFHDPNBBGZAF-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279834
• PubChem CID: 49652594

CALCULATED PROPERTIES

• Acid pKa: 8.273764
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5210667
• LogD (pH = 7.4): 4.467551
• Log P: 4.521794
• Molar Refractivity: 110.7499 cm^3
• Polarizability: 38.304356 Å^3
• Polar Surface Area: 94.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds