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

Systemtic Name: 4-[4-[(E)-(2-bromanyl-5-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]-3-oxidanylidene-5-propyl-1H-pyrazol-2-yl]benzoic acid Openeye Name: 4-[4-[(E)-(2-bromo-5-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-3-oxo-5-propyl-1H-pyrazol-2-yl]benzoic acid CAS Name: 4-[4-[(E)-(2-bromo-5-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-oxo-5-propyl-1H-pyrazol-2-yl]benzoic acid IUPAC Name: 4-[4-[(E)-(2-bromo-5-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-oxo-5-propyl-1H-pyrazol-2-yl]benzoic acid Traditional Name: 4-[4-[(E)-(2-bromo-4-keto-5-methoxy-cyclohexa-2,5-dien-1-ylidene)methyl]-5-keto-3-propyl-3-pyrazolin-1-yl]benzoic acid Formula: C21H19BrN2O5 MolecularWeight: 459.28996

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=O)N(N1)C2=CC=C(C=C2)C(=O)O)C=C3C=C(C(=O)C=C3Br)OC

Isomeric SMILES

CCCC1=C(C(=O)N(N1)C2=CC=C(C=C2)C(=O)O)/C=C/3\C=C(C(=O)C=C3Br)OC

InChI

InChI=1S/C21H19BrN2O5/c1-3-4-17-15(9-13-10-19(29-2)18(25)11-16(13)22)20(26)24(23-17)14-7-5-12(6-8-14)21(27)28/h5-11,23H,3-4H2,1-2H3,(H,27,28)/b13-9+