methyl 4-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethoxy]-3-nitro-benzoate

Systemtic Name: methyl 4-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethoxy]-3-nitro-benzoate Openeye Name: methyl 4-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxo-ethoxy]-3-nitro-benzoate CAS Name: 4-[2-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-2-oxoethoxy]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethoxy]-3-nitrobenzoate Traditional Name: 4-[2-[4-(isovalerylamino)phenyl]-2-keto-ethoxy]-3-nitro-benzoic acid methyl ester Formula: C21H22N2O7 MolecularWeight: 414.40858

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC2=C(C=C(C=C2)C(=O)OC)[N+](=O)[O-]

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC2=C(C=C(C=C2)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O7/c1-13(2)10-20(25)22-16-7-4-14(5-8-16)18(24)12-30-19-9-6-15(21(26)29-3)11-17(19)23(27)28/h4-9,11,13H,10,12H2,1-3H3,(H,22,25)