5-[carboxymethyl-(6-cyano-2,2-dimethyl-3-oxidanyl-3,4-dihydrochromen-4-yl)amino]-2-fluoranyl-benzoic acid

Systemtic Name: 5-[carboxymethyl-(6-cyano-2,2-dimethyl-3-oxidanyl-3,4-dihydrochromen-4-yl)amino]-2-fluoranyl-benzoic acid Openeye Name: 5-[carboxymethyl-(6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl)amino]-2-fluoro-benzoic acid CAS Name: 5-[carboxymethyl-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)amino]-2-fluorobenzoic acid IUPAC Name: 5-[carboxymethyl-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]-2-fluorobenzoic acid Traditional Name: 5-[carboxymethyl-(6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl)amino]-2-fluoro-benzoic acid Formula: C21H19FN2O6 MolecularWeight: 414.383763

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H19FN2O6/c1-21(2)19(27)18(14-7-11(9-23)3-6-16(14)30-21)24(10-17(25)26)12-4-5-15(22)13(8-12)20(28)29/h3-8,18-19,27H,10H2,1-2H3,(H,25,26)(H,28,29)