hexadecyl 4-chloranyl-3-[[4,4-dimethyl-3-oxidanylidene-2-(1H-pyrazol-5-yl)pentanoyl]amino]benzoate

Systemtic Name: hexadecyl 4-chloranyl-3-[[4,4-dimethyl-3-oxidanylidene-2-(1H-pyrazol-5-yl)pentanoyl]amino]benzoate Openeye Name: hexadecyl 4-chloro-3-[[4,4-dimethyl-3-oxo-2-(1H-pyrazol-5-yl)pentanoyl]amino]benzoate CAS Name: 4-chloro-3-[[4,4-dimethyl-1,3-dioxo-2-(1H-pyrazol-5-yl)pentyl]amino]benzoic acid hexadecyl ester IUPAC Name: hexadecyl 4-chloro-3-[[4,4-dimethyl-3-oxo-2-(1H-pyrazol-5-yl)pentanoyl]amino]benzoate Traditional Name: 4-chloro-3-[[3-keto-4,4-dimethyl-2-(1H-pyrazol-5-yl)pentanoyl]amino]benzoic acid cetyl ester Formula: C33H50ClN3O4 MolecularWeight: 588.2208

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C2=CC=NN2)C(=O)C(C)(C)C

Isomeric SMILES

CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)Cl)NC(=O)C(C2=CC=NN2)C(=O)C(C)(C)C

InChI

InChI=1S/C33H50ClN3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-41-32(40)25-19-20-26(34)28(24-25)36-31(39)29(27-21-22-35-37-27)30(38)33(2,3)4/h19-22,24,29H,5-18,23H2,1-4H3,(H,35,37)(H,36,39)