4-[(2,2-dimethyl-3-oxidanylidene-6-propanoyl-1,4-benzoxazin-4-yl)methyl]benzoic acid

Systemtic Name: 4-[(2,2-dimethyl-3-oxidanylidene-6-propanoyl-1,4-benzoxazin-4-yl)methyl]benzoic acid Openeye Name: 4-[(2,2-dimethyl-3-oxo-6-propanoyl-1,4-benzoxazin-4-yl)methyl]benzoic acid CAS Name: 4-[[2,2-dimethyl-3-oxo-6-(1-oxopropyl)-1,4-benzoxazin-4-yl]methyl]benzoic acid IUPAC Name: 4-[(2,2-dimethyl-3-oxo-6-propanoyl-1,4-benzoxazin-4-yl)methyl]benzoic acid Traditional Name: 4-[(3-keto-2,2-dimethyl-6-propionyl-1,4-benzoxazin-4-yl)methyl]benzoic acid Formula: C21H21NO5 MolecularWeight: 367.39514

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C1=CC2=C(C=C1)OC(C(=O)N2CC3=CC=C(C=C3)C(=O)O)(C)C

Isomeric SMILES

CCC(=O)C1=CC2=C(C=C1)OC(C(=O)N2CC3=CC=C(C=C3)C(=O)O)(C)C

InChI

InChI=1S/C21H21NO5/c1-4-17(23)15-9-10-18-16(11-15)22(20(26)21(2,3)27-18)12-13-5-7-14(8-6-13)19(24)25/h5-11H,4,12H2,1-3H3,(H,24,25)