Molecule ID: 2601

IUPAC Name: 2-[5-[(4-ethoxycarbonylphenyl)diazenyl]-2-hydroxyphenyl]acetic acid

Description: The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 4 by an ethoxycarbonyl group, while the other is substituted by a carboxymethyl group at position 3 and a hydroxy group at position 4. It is a potent and selective inhibitor of 15-hydroxyprostaglandin dehydrogenase (15-hydroxy-PGDH). It has a role as an EC 1.1.1.141 [15-hydroxyprostaglandin dehydrogenase (NAD(+))] inhibitor. It is a dicarboxylic acid monoester, an ethyl ester, a member of azobenzenes and a member of phenols.

SMILES: CCOC(=O)c1ccc(N=Nc2ccc(O)c(CC(=O)O)c2)cc1

SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][=N][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][O][C][=C][Ring2][Ring1][Ring1]

InChI: InChI=1S/C17H16N2O5/c1-2-24-17(23)11-3-5-13(6-4-11)18-19-14-7-8-15(20)12(9-14)10-16(21)22/h3-9,20H,2,10H2,1H3,(H,21,22)

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 3.0