O1-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]phenyl]carbonyl O3-ethyl 2-tert-butylpropanedioate

Systemtic Name: O1-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]phenyl]carbonyl O3-ethyl 2-tert-butylpropanedioate Openeye Name: O1-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]benzoyl] O3-ethyl 2-tert-butylpropanedioate CAS Name: 2-tert-butylpropanedioic acid O1-[[4-[13-(4-chlorophenyl)tridec-12-ynylamino]phenyl]-oxomethyl] ester O3-ethyl ester IUPAC Name: 1-O-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]benzoyl] 3-O-ethyl 2-tert-butylpropanedioate Traditional Name: 2-tert-butylmalonic acid O1-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]benzoyl] ester O3-ethyl ester Formula: C35H46ClNO5 MolecularWeight: 596.19644

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C(=O)OC(=O)C1=CC=C(C=C1)NCCCCCCCCCCCC#CC2=CC=C(C=C2)Cl)C(C)(C)C

Isomeric SMILES

CCOC(=O)C(C(=O)OC(=O)C1=CC=C(C=C1)NCCCCCCCCCCCC#CC2=CC=C(C=C2)Cl)C(C)(C)C

InChI

InChI=1S/C35H46ClNO5/c1-5-41-33(39)31(35(2,3)4)34(40)42-32(38)28-20-24-30(25-21-28)37-26-16-14-12-10-8-6-7-9-11-13-15-17-27-18-22-29(36)23-19-27/h18-25,31,37H,5-14,16,26H2,1-4H3