[4-[2-cyano-3-oxidanylidene-3-(prop-2-enylamino)prop-1-enyl]-2-methoxy-phenyl] 3-bromanylbenzoate

Systemtic Name: [4-[2-cyano-3-oxidanylidene-3-(prop-2-enylamino)prop-1-enyl]-2-methoxy-phenyl] 3-bromanylbenzoate Openeye Name: [4-[3-(allylamino)-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 3-bromobenzoate CAS Name: 3-bromobenzoic acid [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 3-bromobenzoate Traditional Name: 3-bromobenzoic acid [4-[3-(allylamino)-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C21H17BrN2O4 MolecularWeight: 441.27468

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=C(C#N)C(=O)NCC=C)OC(=O)C2=CC(=CC=C2)Br

Isomeric SMILES

COC1=C(C=CC(=C1)C=C(C#N)C(=O)NCC=C)OC(=O)C2=CC(=CC=C2)Br

InChI

InChI=1S/C21H17BrN2O4/c1-3-9-24-20(25)16(13-23)10-14-7-8-18(19(11-14)27-2)28-21(26)15-5-4-6-17(22)12-15/h3-8,10-12H,1,9H2,2H3,(H,24,25)