Molecule ID: 446313

IUPAC Name: 4-[2,2-bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol

Description: The molecule is an organic phosphonate that is the tetraethyl ester of [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid). It has a role as a pregnane X receptor agonist. It is a member of phenols and an organic phosphonate.

SMILES: CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC

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

InChI: InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3

Molecular Properties:
- Polar Surface Area: 91.3 Ų
- LogP: 5.2