3-(3-phenoxyphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one

• ChemBase ID: 272753
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: [nH]1c(noc1=O)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=c1onc([nH]1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C14H10N2O3/c17-14-15-13(16-19-14)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11/h1-9H,(H,15,16,17)
• InChIKey: UIFZAZNYRCRSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenoxyphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one
• IUPAC Traditional name: 3-(3-phenoxyphenyl)-4H-1,2,4-oxadiazol-5-one
• Synonyms: 3-(3-phenoxyphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one

Database IDs

• MDL Number: MFCD12894958
• PubChem SID: 164328663
• PubChem CID: 51891320

CALCULATED PROPERTIES

• Acid pKa: 9.223479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1618245
• LogD (pH = 7.4): 3.1561677
• Log P: 3.1618972
• Molar Refractivity: 68.1271 cm^3
• Polarizability: 26.228699 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.477

Product Information

• Purity: 95%