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

• ChemBase ID: 812748
• Molecular Formular: C13H10INO4
• Molecular Mass: 371.12727
• Monoisotopic Mass: 370.96545581
• SMILES: O1C(=NC(=Cc2cc(c(cc2)OC(=O)C)I)C1=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1I)C=C1N=C(OC1=O)C
• InChI: InChI=1S/C13H10INO4/c1-7-15-11(13(17)18-7)6-9-3-4-12(10(14)5-9)19-8(2)16/h3-6H,1-2H3
• InChIKey: NMQDZWVIFZXAMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-[(2-methyl-5-oxo-4,5-dihydro-1,3-oxazol-4-ylidene)methyl]phenyl acetate
• IUPAC Traditional name: 2-iodo-4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl acetate
• Synonyms: 4-(4-ACETOXY-3-IODOBENZAL)-2-METHYL-5-OXAZOLONE

Database IDs

• CAS Number: 91719-58-3

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: 29.856487 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%