(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-methoxyphenyl)-1-phenyl-pyrazole-4-carboxylate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-methoxyphenyl)-1-phenyl-pyrazole-4-carboxylate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-methoxyphenyl)-1-phenyl-pyrazole-4-carboxylate CAS Name: 3-(3-methoxyphenyl)-1-phenyl-4-pyrazolecarboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate Traditional Name: 3-(3-methoxyphenyl)-1-phenyl-pyrazole-4-carboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C26H21N3O7 MolecularWeight: 487.46084

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)C2=NN(C=C2C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)C5=CC=CC=C5

Isomeric SMILES

COC1=CC=CC(=C1)C2=NN(C=C2C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4)C5=CC=CC=C5

InChI

InChI=1S/C26H21N3O7/c1-33-22-9-5-6-17(12-22)24-23(13-28(27-24)20-7-3-2-4-8-20)26(30)35-15-19-11-21(29(31)32)10-18-14-34-16-36-25(18)19/h2-13H,14-16H2,1H3