Molecule ID: 3278

IUPAC Name: 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid

Description: The molecule is an aromatic ether that is phenoxyacetic acid in which the phenyl ring is substituted by chlorines at positions 2 and 3, and by a 2-methylidenebutanoyl group at position 4. It is a loop diuretic used to treat high blood pressure resulting from diseases such as congestive heart failure, liver failure, and kidney failure. It is also a glutathione S-transferase (EC 2.5.1.18) inhibitor. It has a role as an ion transport inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor and a loop diuretic. It is an aromatic ether, a monocarboxylic acid, an aromatic ketone and a dichlorobenzene. It derives from an acetic acid.

SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl

SELFIES: [C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring1][N][Cl]

InChI: InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 3.8