[2-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-nitrobenzoate

Systemtic Name: [2-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-oxidanylidene-ethyl] 4-nitrobenzoate Openeye Name: [2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [2-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H20N2O5 MolecularWeight: 392.4046

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H20N2O5/c1-15-12-20(16(2)23(15)13-17-6-4-3-5-7-17)21(25)14-29-22(26)18-8-10-19(11-9-18)24(27)28/h3-12H,13-14H2,1-2H3