(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-cyano-3-(1-isobutyl-2,5-dimethyl-pyrrol-3-yl)prop-2-enoate CAS Name: 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)-3-pyrrolyl]-2-propenoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate Traditional Name: 2-cyano-3-(1-isobutyl-2,5-dimethyl-pyrrol-3-yl)acrylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C23H25N3O6 MolecularWeight: 439.4611

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC(C)C)C)C=C(C#N)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

Isomeric SMILES

CC1=CC(=C(N1CC(C)C)C)C=C(C#N)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3

InChI

InChI=1S/C23H25N3O6/c1-14(2)10-25-15(3)5-17(16(25)4)6-18(9-24)23(27)31-12-20-8-21(26(28)29)7-19-11-30-13-32-22(19)20/h5-8,14H,10-13H2,1-4H3