[2-[(6-bromanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxidanylidene-ethyl] 4-pyrazol-1-ylbenzoate

Systemtic Name: [2-[(6-bromanyl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxidanylidene-ethyl] 4-pyrazol-1-ylbenzoate Openeye Name: [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxo-ethyl] 4-pyrazol-1-ylbenzoate CAS Name: 4-(1-pyrazolyl)benzoic acid [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] ester IUPAC Name: [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate Traditional Name: 4-pyrazol-1-ylbenzoic acid [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-keto-ethyl] ester Formula: C20H16BrN3O5 MolecularWeight: 458.26214

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(O1)C=C(C(=C2)Br)NC(=O)COC(=O)C3=CC=C(C=C3)N4C=CC=N4

Isomeric SMILES

C1COC2=C(O1)C=C(C(=C2)Br)NC(=O)COC(=O)C3=CC=C(C=C3)N4C=CC=N4

InChI

InChI=1S/C20H16BrN3O5/c21-15-10-17-18(28-9-8-27-17)11-16(15)23-19(25)12-29-20(26)13-2-4-14(5-3-13)24-7-1-6-22-24/h1-7,10-11H,8-9,12H2,(H,23,25)