5-[4-[3-(3-methyl-4-nitro-phenoxy)propanoyl]piperazin-1-yl]-2-oxidanyl-benzoic acid

Systemtic Name: 5-[4-[3-(3-methyl-4-nitro-phenoxy)propanoyl]piperazin-1-yl]-2-oxidanyl-benzoic acid Openeye Name: 2-hydroxy-5-[4-[3-(3-methyl-4-nitro-phenoxy)propanoyl]piperazin-1-yl]benzoic acid CAS Name: 2-hydroxy-5-[4-[3-(3-methyl-4-nitrophenoxy)-1-oxopropyl]-1-piperazinyl]benzoic acid IUPAC Name: 2-hydroxy-5-[4-[3-(3-methyl-4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid Traditional Name: 2-hydroxy-5-[4-[3-(3-methyl-4-nitro-phenoxy)propanoyl]piperazino]benzoic acid Formula: C21H23N3O7 MolecularWeight: 429.42322

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O7/c1-14-12-16(3-4-18(14)24(29)30)31-11-6-20(26)23-9-7-22(8-10-23)15-2-5-19(25)17(13-15)21(27)28/h2-5,12-13,25H,6-11H2,1H3,(H,27,28)