[2-(4-butylphenyl)-2-oxidanylidene-ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

Systemtic Name: [2-(4-butylphenyl)-2-oxidanylidene-ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate Openeye Name: [2-(4-butylphenyl)-2-oxo-ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate CAS Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-propenoic acid [2-(4-butylphenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-butylphenyl)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate Traditional Name: (E)-3-(6-nitro-1,3-benzodioxol-5-yl)acrylic acid [2-(4-butylphenyl)-2-keto-ethyl] ester Formula: C22H21NO7 MolecularWeight: 411.40464

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C(=O)COC(=O)C=CC2=CC3=C(C=C2[N+](=O)[O-])OCO3

Isomeric SMILES

CCCCC1=CC=C(C=C1)C(=O)COC(=O)/C=C/C2=CC3=C(C=C2[N+](=O)[O-])OCO3

InChI

InChI=1S/C22H21NO7/c1-2-3-4-15-5-7-16(8-6-15)19(24)13-28-22(25)10-9-17-11-20-21(30-14-29-20)12-18(17)23(26)27/h5-12H,2-4,13-14H2,1H3/b10-9+