ethyl 4-[4-[(E)-(3-iodanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-3-oxidanylidene-5-propyl-1H-pyrazol-2-yl]benzoate

Systemtic Name: ethyl 4-[4-[(E)-(3-iodanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methyl]-3-oxidanylidene-5-propyl-1H-pyrazol-2-yl]benzoate Openeye Name: ethyl 4-[4-[(E)-(3-iodo-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]-3-oxo-5-propyl-1H-pyrazol-2-yl]benzoate CAS Name: 4-[4-[(E)-(3-iodo-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-3-oxo-5-propyl-1H-pyrazol-2-yl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(E)-(3-iodo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]-3-oxo-5-propyl-1H-pyrazol-2-yl]benzoate Traditional Name: 4-[4-[(E)-(3-iodo-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]-5-keto-3-propyl-3-pyrazolin-1-yl]benzoic acid ethyl ester Formula: C22H21IN2O4 MolecularWeight: 504.31761

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=O)N(N1)C2=CC=C(C=C2)C(=O)OCC)C=C3C=C(C=CC3=O)I

Isomeric SMILES

CCCC1=C(C(=O)N(N1)C2=CC=C(C=C2)C(=O)OCC)/C=C/3\C=C(C=CC3=O)I

InChI

InChI=1S/C22H21IN2O4/c1-3-5-19-18(13-15-12-16(23)8-11-20(15)26)21(27)25(24-19)17-9-6-14(7-10-17)22(28)29-4-2/h6-13,24H,3-5H2,1-2H3/b15-13+