[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxidanylidene-ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

Systemtic Name: [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxidanylidene-ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate Openeye Name: [2-[4-[(1S)-1-methylpropyl]phenyl]-2-oxo-ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate CAS Name: 6-nitro-2,3-dihydro-1,4-benzodioxin-7-carboxylic acid [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate Traditional Name: 6-nitro-2,3-dihydro-1,4-benzodioxin-7-carboxylic acid [2-keto-2-[4-[(1S)-1-methylpropyl]phenyl]ethyl] ester Formula: C21H21NO7 MolecularWeight: 399.39394

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)C(=O)COC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3

Isomeric SMILES

CC[C@H](C)C1=CC=C(C=C1)C(=O)COC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3

InChI

InChI=1S/C21H21NO7/c1-3-13(2)14-4-6-15(7-5-14)18(23)12-29-21(24)16-10-19-20(28-9-8-27-19)11-17(16)22(25)26/h4-7,10-11,13H,3,8-9,12H2,1-2H3/t13-/m0/s1