[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[3-(4-methoxyphenyl)-5-(2-naphthyl)-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[3-(4-methoxyphenyl)-5-(2-naphthalenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] ester IUPAC Name: [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-[5-(4-methoxyphenyl)-3-(2-naphthyl)-2-pyrazolin-1-yl]ethyl] ester Formula: C35H34N4O6 MolecularWeight: 606.66766

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CC(=NN2C(=O)COC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-])C5=CC6=CC=CC=C6C=C5

Isomeric SMILES

COC1=CC=C(C=C1)C2CC(=NN2C(=O)COC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-])C5=CC6=CC=CC=C6C=C5

InChI

InChI=1S/C35H34N4O6/c1-44-29-15-12-25(13-16-29)32-22-30(27-11-10-24-8-4-5-9-26(24)20-27)36-38(32)34(40)23-45-35(41)28-14-17-31(33(21-28)39(42)43)37-18-6-2-3-7-19-37/h4-5,8-17,20-21,32H,2-3,6-7,18-19,22-23H2,1H3