[4-[(E)-2-cyano-4,4-dimethyl-3-oxidanylidene-pent-1-enyl]phenyl] 4-bromanylbenzoate

Systemtic Name: [4-[(E)-2-cyano-4,4-dimethyl-3-oxidanylidene-pent-1-enyl]phenyl] 4-bromanylbenzoate Openeye Name: [4-[(E)-2-cyano-4,4-dimethyl-3-oxo-pent-1-enyl]phenyl] 4-bromobenzoate CAS Name: 4-bromobenzoic acid [4-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl] ester IUPAC Name: [4-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl] 4-bromobenzoate Traditional Name: 4-bromobenzoic acid [4-[(E)-2-cyano-3-keto-4,4-dimethyl-pent-1-enyl]phenyl] ester Formula: C21H18BrNO3 MolecularWeight: 412.27652

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C)(C)C(=O)/C(=C/C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)Br)/C#N

InChI

InChI=1S/C21H18BrNO3/c1-21(2,3)19(24)16(13-23)12-14-4-10-18(11-5-14)26-20(25)15-6-8-17(22)9-7-15/h4-12H,1-3H3/b16-12+