[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxidanylidene-ethyl] 4-pyrazol-1-ylbenzoate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxidanylidene-ethyl] 4-pyrazol-1-ylbenzoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-ethyl] 4-pyrazol-1-ylbenzoate CAS Name: 4-(1-pyrazolyl)benzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-pyrazol-1-ylbenzoate Traditional Name: 4-pyrazol-1-ylbenzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-keto-ethyl] ester Formula: C21H18N2O5 MolecularWeight: 378.37802

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)COC(=O)C3=CC=C(C=C3)N4C=CC=N4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)COC(=O)C3=CC=C(C=C3)N4C=CC=N4)OC1

InChI

InChI=1S/C21H18N2O5/c24-18(16-5-8-19-20(13-16)27-12-2-11-26-19)14-28-21(25)15-3-6-17(7-4-15)23-10-1-9-22-23/h1,3-10,13H,2,11-12,14H2