[2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-butoxybenzoate

Systemtic Name: [2-[(2,6-dimethyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 4-butoxybenzoate Openeye Name: [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-oxo-ethyl] 4-butoxybenzoate CAS Name: 4-butoxybenzoic acid [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,6-dimethyl-4-thiocyanatoanilino)-2-oxoethyl] 4-butoxybenzoate Traditional Name: 4-butoxybenzoic acid [2-(2,6-dimethyl-4-thiocyanato-anilino)-2-keto-ethyl] ester Formula: C22H24N2O4S MolecularWeight: 412.50196

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(=O)OCC(=O)NC2=C(C=C(C=C2C)SC#N)C

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)OCC(=O)NC2=C(C=C(C=C2C)SC#N)C

InChI

InChI=1S/C22H24N2O4S/c1-4-5-10-27-18-8-6-17(7-9-18)22(26)28-13-20(25)24-21-15(2)11-19(29-14-23)12-16(21)3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,24,25)