3-[4-[3-(4-methyl-2-nitro-phenoxy)propanoyl]piperazin-1-yl]carbonylbenzoic acid

Systemtic Name: 3-[4-[3-(4-methyl-2-nitro-phenoxy)propanoyl]piperazin-1-yl]carbonylbenzoic acid Openeye Name: 3-[4-[3-(4-methyl-2-nitro-phenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid CAS Name: 3-[[4-[3-(4-methyl-2-nitrophenoxy)-1-oxopropyl]-1-piperazinyl]-oxomethyl]benzoic acid IUPAC Name: 3-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid Traditional Name: 3-[4-[3-(4-methyl-2-nitro-phenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid Formula: C22H23N3O7 MolecularWeight: 441.43392

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23N3O7/c1-15-5-6-19(18(13-15)25(30)31)32-12-7-20(26)23-8-10-24(11-9-23)21(27)16-3-2-4-17(14-16)22(28)29/h2-6,13-14H,7-12H2,1H3,(H,28,29)