[6-oxidanylidene-2-[(phenylmethyl)amino]cyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate

Systemtic Name: [6-oxidanylidene-2-[(phenylmethyl)amino]cyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate Openeye Name: [2-(benzylamino)-6-oxo-cyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate CAS Name: 2,3,4,5,6-pentadeuteriobenzoic acid [6-oxo-2-[(phenylmethyl)amino]-1-cyclohexenyl] ester IUPAC Name: [2-(benzylamino)-6-oxocyclohexen-1-yl] 2,3,4,5,6-pentadeuteriobenzoate Traditional Name: 2,3,4,5,6-pentadeuteriobenzoic acid [2-(benzylamino)-6-keto-cyclohexen-1-yl] ester Formula: C20H19NO3 MolecularWeight: 326.400569

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=C(C(=O)C1)OC(=O)C2=CC=CC=C2)NCC3=CC=CC=C3

Isomeric SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)OC2=C(CCCC2=O)NCC3=CC=CC=C3)[2H])[2H]

InChI

InChI=1S/C20H19NO3/c22-18-13-7-12-17(21-14-15-8-3-1-4-9-15)19(18)24-20(23)16-10-5-2-6-11-16/h1-6,8-11,21H,7,12-14H2/i2D,5D,6D,10D,11D