[2-cyano-5-(4,4-dimethyl-2-oxidanylidene-1H-3,1-benzoxazin-6-yl)pyrrol-1-yl] 3,3-dimethylbutanoate

Systemtic Name: [2-cyano-5-(4,4-dimethyl-2-oxidanylidene-1H-3,1-benzoxazin-6-yl)pyrrol-1-yl] 3,3-dimethylbutanoate Openeye Name: [2-cyano-5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)pyrrol-1-yl] 3,3-dimethylbutanoate CAS Name: 3,3-dimethylbutanoic acid [2-cyano-5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-1-pyrrolyl] ester IUPAC Name: [2-cyano-5-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)pyrrol-1-yl] 3,3-dimethylbutanoate Traditional Name: 3,3-dimethylbutyric acid [2-cyano-5-(2-keto-4,4-dimethyl-1H-3,1-benzoxazin-6-yl)pyrrol-1-yl] ester Formula: C21H23N3O4 MolecularWeight: 381.42502

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)C3=CC=C(N3OC(=O)CC(C)(C)C)C#N)NC(=O)O1)C

Isomeric SMILES

CC1(C2=C(C=CC(=C2)C3=CC=C(N3OC(=O)CC(C)(C)C)C#N)NC(=O)O1)C

InChI

InChI=1S/C21H23N3O4/c1-20(2,3)11-18(25)28-24-14(12-22)7-9-17(24)13-6-8-16-15(10-13)21(4,5)27-19(26)23-16/h6-10H,11H2,1-5H3,(H,23,26)