2,6-diiodo-4-{[(4E)-2-methyl-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate

• ChemBase ID: 159000
• Molecular Formular: C13H9I2NO4
• Molecular Mass: 497.0238
• Monoisotopic Mass: 496.86210377
• SMILES: c1(c(c(cc(c1)/C=C\1/N=C(OC1=O)C)I)OC(=O)C)I
• Canonical SMILES: CC(=O)Oc1c(I)cc(cc1I)/C=C\1/N=C(OC1=O)C
• InChI: InChI=1S/C13H9I2NO4/c1-6-16-11(13(18)19-6)5-8-3-9(14)12(10(15)4-8)20-7(2)17/h3-5H,1-2H3/b11-5+
• InChIKey: JRVMVIJKFXPLNL-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diiodo-4-{[(4E)-2-methyl-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}phenyl acetate
• IUPAC Traditional name: 2,6-diiodo-4-{[(4E)-2-methyl-5-oxo-1,3-oxazol-4-ylidene]methyl}phenyl acetate
• Synonyms: 4-(4-Hydroxy-3,5-diiodobenzylidene)-2-methyl-2-oxazolin-5-one Acetate; 4-[[4-(Acetyloxy)-3,5-diiodophenyl]methylene]-2-methyl-5(4H)-oxazolone (E/Z Mixture)

Database IDs

• CAS Number: 93087-37-7
• PubChem SID: 162253135
• PubChem CID: 29970526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4513535
• LogD (pH = 7.4): 3.4513538
• Log P: 3.4513538
• Molar Refractivity: 91.0155 cm^3
• Polarizability: 35.319637 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: 218-220°C dec.