4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid

• ChemBase ID: 121694
• Molecular Formular: C15H18N2O6
• Molecular Mass: 322.31322
• Monoisotopic Mass: 322.11648631
• SMILES: n1c(noc1CCCC(=O)O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1noc(n1)CCCC(=O)O
• InChI: InChI=1S/C15H18N2O6/c1-20-10-7-9(8-11(21-2)14(10)22-3)15-16-12(23-17-15)5-4-6-13(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)
• InChIKey: YLTIWQPJXSUECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• IUPAC Traditional name: 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
• Synonyms: 4-(3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl)butanoic acid

Database IDs

• PubChem SID: 162216047
• PubChem CID: 4908725

CALCULATED PROPERTIES

• Acid pKa: 4.0562778
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5307218
• LogD (pH = 7.4): -1.1624262
• Log P: 1.9867197
• Molar Refractivity: 91.4098 cm^3
• Polarizability: 31.257683 Å^3
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true