Back to Search
Molecule
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
Identifiers
CAS Registry Number
153559-49-0
SMILES
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChI Key
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)
Names and Synonyms
- Bexarotene Synonym
- Benzoic acid, 4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]- Synonym
- 4-[1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]benzoic acid Synonym
- LGD 1069 Synonym
- LG 1069 Synonym
- LG 100069 Synonym
- Bexarotene Synonym
- Targrexin Synonym
- Targretyn Synonym
- RO 26-4455 Synonym
- LG 69 Synonym
- Targretin Synonym
- LG 69 (retinoid) Synonym
- Targret Synonym
- SR 11247 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.49 g/mol | CAS Common Chemistry |
| 348.48600000000016 g/mol | RDKit | |
| 348.486 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 |
| 6.1037 | RDKit | |
| Molar Refractivity | 108.00230000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 348.208930136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 348.49 g/mol. Edit any field — others recompute live.
