phenyl 4-[6-[4-nitro-1,3-bis(oxidanylidene)isoindol-2-yl]hexanoylamino]-2-oxidanyl-benzoate

Systemtic Name: phenyl 4-[6-[4-nitro-1,3-bis(oxidanylidene)isoindol-2-yl]hexanoylamino]-2-oxidanyl-benzoate Openeye Name: phenyl 2-hydroxy-4-[6-(4-nitro-1,3-dioxo-isoindolin-2-yl)hexanoylamino]benzoate CAS Name: 2-hydroxy-4-[[6-(4-nitro-1,3-dioxo-2-isoindolyl)-1-oxohexyl]amino]benzoic acid phenyl ester IUPAC Name: phenyl 2-hydroxy-4-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate Traditional Name: 4-[6-(1,3-diketo-4-nitro-isoindolin-2-yl)hexanoylamino]-2-hydroxy-benzoic acid phenyl ester Formula: C27H23N3O8 MolecularWeight: 517.48682

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)NC(=O)CCCCCN3C(=O)C4=C(C3=O)C(=CC=C4)[N+](=O)[O-])O

Isomeric SMILES

C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)NC(=O)CCCCCN3C(=O)C4=C(C3=O)C(=CC=C4)[N+](=O)[O-])O

InChI

InChI=1S/C27H23N3O8/c31-22-16-17(13-14-19(22)27(35)38-18-8-3-1-4-9-18)28-23(32)12-5-2-6-15-29-25(33)20-10-7-11-21(30(36)37)24(20)26(29)34/h1,3-4,7-11,13-14,16,31H,2,5-6,12,15H2,(H,28,32)