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

Systemtic Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenyl] 2-bromanylbenzoate Openeye Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 2-bromobenzoate CAS Name: 2-bromobenzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] ester IUPAC Name: [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-bromobenzoate Traditional Name: 2-bromobenzoic acid [4-[(E)-3-(butylamino)-2-cyano-3-keto-prop-1-enyl]-2-methoxy-phenyl] ester Formula: C22H21BrN2O4 MolecularWeight: 457.31714

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H21BrN2O4/c1-3-4-11-25-21(26)16(14-24)12-15-9-10-19(20(13-15)28-2)29-22(27)17-7-5-6-8-18(17)23/h5-10,12-13H,3-4,11H2,1-2H3,(H,25,26)/b16-12+