(2-cyanophenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxidanylidene-butanoate

Systemtic Name: (2-cyanophenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxidanylidene-butanoate Openeye Name: (2-cyanophenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-butanoate CAS Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid (2-cyanophenyl)methyl ester IUPAC Name: (2-cyanophenyl)methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate Traditional Name: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-keto-butyric acid (2-cyanobenzyl) ester Formula: C21H19NO5 MolecularWeight: 365.37926

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)CCC(=O)OCC3=CC=CC=C3C#N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)CCC(=O)OCC3=CC=CC=C3C#N)OC1

InChI

InChI=1S/C21H19NO5/c22-13-16-4-1-2-5-17(16)14-27-21(24)9-7-18(23)15-6-8-19-20(12-15)26-11-3-10-25-19/h1-2,4-6,8,12H,3,7,9-11,14H2