2-(acetyloxy)-4-{[(4Z)-2-methyl-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate

• ChemBase ID: 166742
• Molecular Formular: C15H13NO6
• Molecular Mass: 303.26682
• Monoisotopic Mass: 303.07428714
• SMILES: c1(c(ccc(c1)/C=C/1\N=C(OC1=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(ccc1OC(=O)C)/C=C/1\N=C(OC1=O)C
• InChI: InChI=1S/C15H13NO6/c1-8-16-12(15(19)20-8)6-11-4-5-13(21-9(2)17)14(7-11)22-10(3)18/h4-7H,1-3H3/b12-6-
• InChIKey: DMGXTEIBZJZYKU-SDQBBNPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)-4-{[(4Z)-2-methyl-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate
• IUPAC Traditional name: 2-(acetyloxy)-4-{[(4Z)-2-methyl-5-oxo-1,3-oxazol-4-ylidene]methyl}phenyl acetate
• Synonyms: 4-[[3,4-Bis(acetyloxy)phenyl]methylene]-2-methyl-5(4H)-oxazolone; 4-(3,4-Diacetoxybenzal)-2-methyl-5-oxazolone

Database IDs

• CAS Number: 87950-39-8
• PubChem SID: 162260875
• PubChem CID: 15938901

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2007257
• LogD (pH = 7.4): 1.2007257
• Log P: 1.2007257
• Molar Refractivity: 75.4229 cm^3
• Polarizability: 29.081697 Å^3
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid