chempirical

Bexarotene

C24H28O2CAS 153559-49-0348.49 g/mol

Open in Covalent MOL file
OHO
AlkeneCarboxylic acid

Properties

Molecular formula
C24H28O2
Molar mass
348.49 g/mol
Exact mass
348.2089 Da
Melting point
224–226 °C
logP
6.10Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
153559-49-0
SMILES
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey
NAVMQTYZDKMPEU-UHFFFAOYSA-N
InChI
InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • Benzoic acid, 4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-
  • 4-[1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]benzoic acid
  • LGD 1069
  • LG 1069
  • LG 100069
  • Targrexin
  • Targretyn
  • RO 26-4455
  • LG 69
  • Targretin
  • LG 69 (retinoid)
  • Targret
  • SR 11247

Work with Bexarotene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-[[(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]amino]benzoic acid102121-60-853 % similar Tamibarotene94497-51-550 % similar 3,4-Dimethylbenzoic acid619-04-541 % similar 4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-641 % similar 3',4'-Dimethyl-biphenyl-4-carboxylic acid122294-09-141 % similar 3-Amino-4-methylbenzoic acid2458-12-041 % similar 2,4,5-Trimethylbenzoic acid528-90-540 % similar Palovarotene410528-02-840 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ttnpb71441-28-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook