2-phenyl-4-(propan-2-ylidene)-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 119315
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: N1=C(OC(=O)C1=C(C)C)c1ccccc1
• Canonical SMILES: CC(=C1N=C(OC1=O)c1ccccc1)C
• InChI: InChI=1S/C12H11NO2/c1-8(2)10-12(14)15-11(13-10)9-6-4-3-5-7-9/h3-7H,1-2H3
• InChIKey: FSYXZIPYOMWJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4-(propan-2-ylidene)-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: 2-phenyl-4-(propan-2-ylidene)-1,3-oxazol-5-one
• Synonyms: 2-phenyl-4-(propan-2-ylidene)oxazol-5(4H)-one

Database IDs

• PubChem SID: 162107861
• PubChem CID: 225481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.867235
• LogD (pH = 7.4): 2.8672354
• Log P: 2.8672354
• Molar Refractivity: 58.0156 cm^3
• Polarizability: 21.87669 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds