tert-butyl 1-[13-(4-chlorophenyl)tridec-12-ynylamino]-4-imidazol-1-ylcarbonyl-cyclohexa-2,5-diene-1-carboxylate

Systemtic Name: tert-butyl 1-[13-(4-chlorophenyl)tridec-12-ynylamino]-4-imidazol-1-ylcarbonyl-cyclohexa-2,5-diene-1-carboxylate Openeye Name: tert-butyl 1-[13-(4-chlorophenyl)tridec-12-ynylamino]-4-(imidazole-1-carbonyl)cyclohexa-2,5-diene-1-carboxylate CAS Name: 1-[13-(4-chlorophenyl)tridec-12-ynylamino]-4-[1-imidazolyl(oxo)methyl]-1-cyclohexa-2,5-dienecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-[13-(4-chlorophenyl)tridec-12-ynylamino]-4-(imidazole-1-carbonyl)cyclohexa-2,5-diene-1-carboxylate Traditional Name: 1-[13-(4-chlorophenyl)tridec-12-ynylamino]-4-(imidazole-1-carbonyl)cyclohexa-2,5-diene-1-carboxylic acid tert-butyl ester Formula: C34H44ClN3O3 MolecularWeight: 578.18446

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1(C=CC(C=C1)C(=O)N2C=CN=C2)NCCCCCCCCCCCC#CC3=CC=C(C=C3)Cl

Isomeric SMILES

CC(C)(C)OC(=O)C1(C=CC(C=C1)C(=O)N2C=CN=C2)NCCCCCCCCCCCC#CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C34H44ClN3O3/c1-33(2,3)41-32(40)34(22-20-29(21-23-34)31(39)38-26-25-36-27-38)37-24-14-12-10-8-6-4-5-7-9-11-13-15-28-16-18-30(35)19-17-28/h16-23,25-27,29,37H,4-12,14,24H2,1-3H3