3-[4-[(E)-(5-methoxy-3-nitro-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-3-oxidanylidene-5-propyl-1H-pyrazol-2-yl]benzoic acid

Systemtic Name: 3-[4-[(E)-(5-methoxy-3-nitro-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-3-oxidanylidene-5-propyl-1H-pyrazol-2-yl]benzoic acid Openeye Name: 3-[4-[(E)-(5-methoxy-3-nitro-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-3-oxo-5-propyl-1H-pyrazol-2-yl]benzoic acid CAS Name: 3-[4-[(E)-(5-methoxy-3-nitro-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-3-oxo-5-propyl-1H-pyrazol-2-yl]benzoic acid IUPAC Name: 3-[4-[(E)-(5-methoxy-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-oxo-5-propyl-1H-pyrazol-2-yl]benzoic acid Traditional Name: 3-[5-keto-4-[(E)-(6-keto-5-methoxy-3-nitro-cyclohexa-2,4-dien-1-ylidene)methyl]-3-propyl-3-pyrazolin-1-yl]benzoic acid Formula: C21H19N3O7 MolecularWeight: 425.39146

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=O)N(N1)C2=CC=CC(=C2)C(=O)O)C=C3C=C(C=C(C3=O)OC)[N+](=O)[O-]

Isomeric SMILES

CCCC1=C(C(=O)N(N1)C2=CC=CC(=C2)C(=O)O)/C=C/3\C=C(C=C(C3=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C21H19N3O7/c1-3-5-17-16(10-13-9-15(24(29)30)11-18(31-2)19(13)25)20(26)23(22-17)14-7-4-6-12(8-14)21(27)28/h4,6-11,22H,3,5H2,1-2H3,(H,27,28)/b13-10+