2-phenylethanoyloxymethyl 3-acetamido-5-[ethanoyl(methyl)amino]-2,4,6-tris(iodanyl)benzoate

Systemtic Name: 2-phenylethanoyloxymethyl 3-acetamido-5-[ethanoyl(methyl)amino]-2,4,6-tris(iodanyl)benzoate Openeye Name: (2-phenylacetyl)oxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-benzoate CAS Name: 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid (1-oxo-2-phenylethoxy)methyl ester IUPAC Name: (2-phenylacetyl)oxymethyl 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate Traditional Name: 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-benzoic acid (2-phenylacetyl)oxymethyl ester Formula: C21H19I3N2O6 MolecularWeight: 776.09877

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)OCOC(=O)CC2=CC=CC=C2)I)N(C)C(=O)C)I

Isomeric SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)OCOC(=O)CC2=CC=CC=C2)I)N(C)C(=O)C)I

InChI

InChI=1S/C21H19I3N2O6/c1-11(27)25-19-16(22)15(17(23)20(18(19)24)26(3)12(2)28)21(30)32-10-31-14(29)9-13-7-5-4-6-8-13/h4-8H,9-10H2,1-3H3,(H,25,27)