tert-butyl 2-cyano-5-(4,4-diethyl-2-oxidanylidene-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylate

Systemtic Name: tert-butyl 2-cyano-5-(4,4-diethyl-2-oxidanylidene-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylate Openeye Name: tert-butyl 2-cyano-5-(4,4-diethyl-2-oxo-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylate CAS Name: 2-cyano-5-(4,4-diethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-1-pyrrolecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-cyano-5-(4,4-diethyl-2-oxo-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylate Traditional Name: 2-cyano-5-(4,4-diethyl-2-keto-1H-3,1-benzoxazin-6-yl)pyrrole-1-carboxylic acid tert-butyl ester Formula: C22H25N3O4 MolecularWeight: 395.4516

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)O1)CC

Isomeric SMILES

CCC1(C2=C(C=CC(=C2)C3=CC=C(N3C(=O)OC(C)(C)C)C#N)NC(=O)O1)CC

InChI

InChI=1S/C22H25N3O4/c1-6-22(7-2)16-12-14(8-10-17(16)24-19(26)28-22)18-11-9-15(13-23)25(18)20(27)29-21(3,4)5/h8-12H,6-7H2,1-5H3,(H,24,26)