(2,6-dimethylphenyl) 5-(1-cyano-2-oxidanylidene-3-phenyl-propyl)-2-ethyl-benzoate

Systemtic Name: (2,6-dimethylphenyl) 5-(1-cyano-2-oxidanylidene-3-phenyl-propyl)-2-ethyl-benzoate Openeye Name: (2,6-dimethylphenyl) 5-(1-cyano-2-oxo-3-phenyl-propyl)-2-ethyl-benzoate CAS Name: 5-(1-cyano-2-oxo-3-phenylpropyl)-2-ethylbenzoic acid (2,6-dimethylphenyl) ester IUPAC Name: (2,6-dimethylphenyl) 5-(1-cyano-2-oxo-3-phenylpropyl)-2-ethylbenzoate Traditional Name: 5-(1-cyano-2-keto-3-phenyl-propyl)-2-ethyl-benzoic acid (2,6-dimethylphenyl) ester Formula: C27H25NO3 MolecularWeight: 411.4923

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=C(C=C1)C(C#N)C(=O)CC2=CC=CC=C2)C(=O)OC3=C(C=CC=C3C)C

Isomeric SMILES

CCC1=C(C=C(C=C1)C(C#N)C(=O)CC2=CC=CC=C2)C(=O)OC3=C(C=CC=C3C)C

InChI

InChI=1S/C27H25NO3/c1-4-21-13-14-22(24(17-28)25(29)15-20-11-6-5-7-12-20)16-23(21)27(30)31-26-18(2)9-8-10-19(26)3/h5-14,16,24H,4,15H2,1-3H3