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

Systemtic Name: 2-[4-[3-(4-methyl-2-nitro-phenoxy)propanoyl]piperazin-1-yl]carbonylbenzoic acid Openeye Name: 2-[4-[3-(4-methyl-2-nitro-phenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid CAS Name: 2-[[4-[3-(4-methyl-2-nitrophenoxy)-1-oxopropyl]-1-piperazinyl]-oxomethyl]benzoic acid IUPAC Name: 2-[4-[3-(4-methyl-2-nitrophenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid Traditional Name: 2-[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=C3C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)OCCC(=O)N2CCN(CC2)C(=O)C3=CC=CC=C3C(=O)O)[N+](=O)[O-]

InChI

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