Molecule ID: 9909190

IUPAC Name: 4-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-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, phenylethynyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It has a role as a retinoic acid receptor antagonist. It is a member of benzoic acids, a stilbenoid, a member of dihydronaphthalenes and an acetylenic compound.

SMILES: CC1(C)CC=C(C#Cc2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21

SELFIES: [C][C][Branch1][C][C][C][C][=C][Branch1][O][C][#C][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][=C]

InChI: InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 7.2