[(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 4-[[2,6-bis(bromanyl)-4-methyl-phenoxy]methyl]benzoate

Systemtic Name: [(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] 4-[[2,6-bis(bromanyl)-4-methyl-phenoxy]methyl]benzoate Openeye Name: [(E)-4-amino-3-cyano-2-oxo-pent-3-enyl] 4-[(2,6-dibromo-4-methyl-phenoxy)methyl]benzoate CAS Name: 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoic acid [(E)-4-amino-3-cyano-2-oxopent-3-enyl] ester IUPAC Name: [(E)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate Traditional Name: 4-[(2,6-dibromo-4-methyl-phenoxy)methyl]benzoic acid [(E)-4-amino-3-cyano-2-keto-pent-3-enyl] ester Formula: C21H18Br2N2O4 MolecularWeight: 522.18662

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)Br)OCC2=CC=C(C=C2)C(=O)OCC(=O)C(=C(C)N)C#N)Br

Isomeric SMILES

CC1=CC(=C(C(=C1)Br)OCC2=CC=C(C=C2)C(=O)OCC(=O)/C(=C(\C)/N)/C#N)Br

InChI

InChI=1S/C21H18Br2N2O4/c1-12-7-17(22)20(18(23)8-12)28-10-14-3-5-15(6-4-14)21(27)29-11-19(26)16(9-24)13(2)25/h3-8H,10-11,25H2,1-2H3/b16-13+