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

• ChemBase ID: 159012
• Molecular Formular: C13H10INO4
• Molecular Mass: 371.12727
• Monoisotopic Mass: 370.96545581
• SMILES: c1(c(cc(cc1)/C=C\1/C(=O)OC(=N1)C)OC(=O)C)I
• Canonical SMILES: CC(=O)Oc1cc(ccc1I)/C=C/1\N=C(OC1=O)C
• InChI: InChI=1S/C13H10INO4/c1-7-15-11(13(17)18-7)5-9-3-4-10(14)12(6-9)19-8(2)16/h3-6H,1-2H3/b11-5-
• InChIKey: WBEZSEZGYKNOTG-WZUFQYTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-{[(4Z)-2-methyl-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate
• IUPAC Traditional name: 2-iodo-5-{[(4Z)-2-methyl-5-oxo-1,3-oxazol-4-ylidene]methyl}phenyl acetate
• Synonyms: 4-(4-Hydroxy-3-iodobenzylidene)-2-methyl-2-oxazolin-5-one Acetate; 4-(4-Acetoxy-3-iodobenzal)-2-methyl-5-oxazolone

Database IDs

• CAS Number: 91719-58-3
• PubChem SID: 162253147
• PubChem CID: 46779921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5224092
• LogD (pH = 7.4): 2.5224092
• Log P: 2.5224092
• Molar Refractivity: 77.653 cm^3
• Polarizability: 29.856833 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 170-173°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer