Molecule ID: 108143

IUPAC Name: 4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid

Description: The molecule is a dicarboxylic acid monoamide resulting from the condensation of one of the carboxy groups of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine. It has a role as an antineoplastic agent and a retinoic acid receptor alpha/beta agonist. It is a member of tetralins, a retinoid and a dicarboxylic acid monoamide. It derives from a 4-carbamoylbenzoic acid and a terephthalic acid.

SMILES: CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21

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

InChI: InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)

Molecular Properties:
- Polar Surface Area: 66.4 Ų
- LogP: 5.4