Molecule ID: 9875424

IUPAC Name: 4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid

Description: The molecule is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha and RARgamma. It has a role as a retinoic acid receptor beta agonist, a retinoic acid receptor gamma antagonist, a retinoic acid receptor alpha antagonist and a teratogenic agent. It is a member of dihydronaphthalenes, a member of benzoic acids and a stilbenoid.

SMILES: CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21

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

InChI: InChI=1S/C27H24O2/c1-27(2)17-16-23(21-6-4-3-5-7-21)24-18-20(12-15-25(24)27)9-8-19-10-13-22(14-11-19)26(28)29/h3-16,18H,17H2,1-2H3,(H,28,29)/b9-8+

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 6.9