ethyl 2-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]phenyl]carbonyl-3-oxidanylidene-butanoate

Systemtic Name: ethyl 2-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]phenyl]carbonyl-3-oxidanylidene-butanoate Openeye Name: ethyl 2-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]benzoyl]-3-oxo-butanoate CAS Name: 2-[[4-[13-(4-chlorophenyl)tridec-12-ynylamino]phenyl]-oxomethyl]-3-oxobutanoic acid ethyl ester IUPAC Name: ethyl 2-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]benzoyl]-3-oxobutanoate Traditional Name: 2-[4-[13-(4-chlorophenyl)tridec-12-ynylamino]benzoyl]-3-keto-butyric acid ethyl ester Formula: C32H40ClNO4 MolecularWeight: 538.1173

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C32H40ClNO4/c1-3-38-32(37)30(25(2)35)31(36)27-18-22-29(23-19-27)34-24-14-12-10-8-6-4-5-7-9-11-13-15-26-16-20-28(33)21-17-26/h16-23,30,34H,3-12,14,24H2,1-2H3