Molecule ID: 4166922

IUPAC Name: 3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol

Description: The molecule is the (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD). It has a role as an androgen antagonist. It is an organochlorine compound and a diether. It derives from a bisphenol A and a glycerol.

SMILES: CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1

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

InChI: InChI=1S/C21H27ClO5/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,23-25H,11-14H2,1-2H3

Molecular Properties:
- Polar Surface Area: 79.2 Ų
- LogP: 3.3