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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)C3=CC=C(N3C(C(=O)O)C(C)(C)C)C#N)NC(=O)O1)C

Isomeric SMILES

CC1(C2=C(C=CC(=C2)C3=CC=C(N3C(C(=O)O)C(C)(C)C)C#N)NC(=O)O1)C

InChI

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