(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylphenyl)-4-oxidanylidene-butanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylphenyl)-4-oxidanylidene-butanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylphenyl)-4-oxo-butanoate CAS Name: 4-(2,5-dimethylphenyl)-4-oxobutanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate Traditional Name: 4-(2,5-dimethylphenyl)-4-keto-butyric acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C21H21NO7 MolecularWeight: 399.39394

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C(=O)CCC(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CC1=CC(=C(C=C1)C)C(=O)CCC(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C21H21NO7/c1-13-3-4-14(2)18(7-13)19(23)5-6-20(24)28-11-16-9-17(22(25)26)8-15-10-27-12-29-21(15)16/h3-4,7-9H,5-6,10-12H2,1-2H3