(4E)-4-(1-ethoxyethylidene)-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 253327
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: C\1(=C(\OCC)/C)/N=C(OC1=O)c1ccccc1
• Canonical SMILES: CCO/C(=C\1/N=C(OC1=O)c1ccccc1)/C
• InChI: InChI=1S/C13H13NO3/c1-3-16-9(2)11-13(15)17-12(14-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b11-9+
• InChIKey: OCUKNVJNEOPYAH-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(1-ethoxyethylidene)-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: (4E)-4-(1-ethoxyethylidene)-2-phenyl-1,3-oxazol-5-one
• Synonyms: 4-(1-ethoxyethylidene)-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

Database IDs

• MDL Number: MFCD09040628
• PubChem SID: 164309237
• PubChem CID: 6371222

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1888015
• LogD (pH = 7.4): 2.1888015
• Log P: 2.1888015
• Molar Refractivity: 65.3567 cm^3
• Polarizability: 24.417135 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.346

Product Information

• Purity: 95%