[3-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-tert-butylbenzoate

Systemtic Name: [3-[bis(3-methyl-5-oxidanylidene-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-tert-butylbenzoate Openeye Name: [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-tert-butylbenzoate CAS Name: 4-tert-butylbenzoic acid [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] ester IUPAC Name: [3-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]phenyl] 4-tert-butylbenzoate Traditional Name: 4-tert-butylbenzoic acid [3-[bis(3-keto-5-methyl-3-pyrazolin-4-yl)methyl]phenyl] ester Formula: C26H28N4O4 MolecularWeight: 460.52492

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)NN1)C(C2=CC(=CC=C2)OC(=O)C3=CC=C(C=C3)C(C)(C)C)C4=C(NNC4=O)C

Isomeric SMILES

CC1=C(C(=O)NN1)C(C2=CC(=CC=C2)OC(=O)C3=CC=C(C=C3)C(C)(C)C)C4=C(NNC4=O)C

InChI

InChI=1S/C26H28N4O4/c1-14-20(23(31)29-27-14)22(21-15(2)28-30-24(21)32)17-7-6-8-19(13-17)34-25(33)16-9-11-18(12-10-16)26(3,4)5/h6-13,22H,1-5H3,(H2,27,29,31)(H2,28,30,32)