Back to Search
Bexarotene
CAS: 153559-49-0 | C24H28O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
153559-49-0
Molecular Formula:
C24H28O2
Molecular Mass:
348.49 g/mol
Names and Synonyms:
Bexarotene
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
Bexarotene
Targrexin
Targretyn
RO 26-4455
LG 69
Targretin
LG 69 (retinoid)
Targret
SR 11247
Identifiers:
SMILES:
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
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)
Key Properties
Melting Point
224-226 °C @ Solvent: Ethyl acetate, Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.49 g/mol | CAS Common Chemistry |
| 348.48600000000016 g/mol | RDKit | |
| 348.208930136 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)C(=C)C=2C=C3C(=CC2C)C(C)(C)CCC3(C)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=NAVMQTYZDKMPEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224-226 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | Bexarotene | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 6.103720000000005 | RDKit |
| Molar Refractivity | 108.00230000000006 | RDKit |
