3-[4-[3-(3-methyl-4-nitro-phenoxy)propanoyl]piperazin-1-yl]benzoic acid

Systemtic Name: 3-[4-[3-(3-methyl-4-nitro-phenoxy)propanoyl]piperazin-1-yl]benzoic acid Openeye Name: 3-[4-[3-(3-methyl-4-nitro-phenoxy)propanoyl]piperazin-1-yl]benzoic acid CAS Name: 3-[4-[3-(3-methyl-4-nitrophenoxy)-1-oxopropyl]-1-piperazinyl]benzoic acid IUPAC Name: 3-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid Traditional Name: 3-[4-[3-(3-methyl-4-nitro-phenoxy)propanoyl]piperazino]benzoic acid Formula: C21H23N3O6 MolecularWeight: 413.42382

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OCCC(=O)N2CCN(CC2)C3=CC=CC(=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)OCCC(=O)N2CCN(CC2)C3=CC=CC(=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O6/c1-15-13-18(5-6-19(15)24(28)29)30-12-7-20(25)23-10-8-22(9-11-23)17-4-2-3-16(14-17)21(26)27/h2-6,13-14H,7-12H2,1H3,(H,26,27)