[2-(1-adamantyl)-2-oxidanylidene-ethyl] 3-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)propanoate

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 3-(4-oxidanylidene-1,2,3-benzotriazin-3-yl)propanoate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate CAS Name: 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate Traditional Name: 3-(4-keto-1,2,3-benzotriazin-3-yl)propionic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C22H25N3O4 MolecularWeight: 395.4516

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)COC(=O)CCN4C(=O)C5=CC=CC=C5N=N4

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)COC(=O)CCN4C(=O)C5=CC=CC=C5N=N4

InChI

InChI=1S/C22H25N3O4/c26-19(22-10-14-7-15(11-22)9-16(8-14)12-22)13-29-20(27)5-6-25-21(28)17-3-1-2-4-18(17)23-24-25/h1-4,14-16H,5-13H2