[4-[(E)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 2-bromanylbenzoate

Systemtic Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]phenyl] 2-bromanylbenzoate Openeye Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxo-prop-1-enyl]phenyl] 2-bromobenzoate CAS Name: 2-bromobenzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate Traditional Name: 2-bromobenzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-keto-prop-1-enyl]phenyl] ester Formula: C21H19BrN2O3 MolecularWeight: 427.29116

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)C(=CC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2Br)C#N

Isomeric SMILES

CCCCNC(=O)/C(=C/C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2Br)/C#N

InChI

InChI=1S/C21H19BrN2O3/c1-2-3-12-24-20(25)16(14-23)13-15-8-10-17(11-9-15)27-21(26)18-6-4-5-7-19(18)22/h4-11,13H,2-3,12H2,1H3,(H,24,25)/b16-13+