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Fenretinide
CAS: 65646-68-6 | C26H33NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
65646-68-6
Molecular Formula:
C26H33NO2
Molecular Mass:
391.56 g/mol
Names and Synonyms:
Fenretinide
Retinamide, N-(4-hydroxyphenyl)-
N-(4-Hydroxyphenyl)retinamide
N-(4-Hydroxyphenyl)-all-trans-retinamide
Retinoic acid p-hydroxyphenylamide
Fenretinide
all-trans-N-(4-Hydroxyphenyl)retinamide
(4-Hydroxyphenyl)retinamide
Ro 22-4667
4-HPR
all-trans-4′-Hydroxyretinanilide
RII retinamide
MK 4016
Retinoic acid p-hydroxyanilide
Identifiers:
SMILES:
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1
InChI:
InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+
Key Properties
Melting Point
173-175 °C
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 | 391.56 g/mol | CAS Common Chemistry |
| 391.55500000000023 g/mol | RDKit | |
| 391.251129296 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fenretinide | CAS Common Chemistry |
| Canonical SMILES | O=C(C=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)NC2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+ | CAS Common Chemistry |
| InChI Key | InChIKey=AKJHMTWEGVYYSE-FXILSDISSA-N | CAS Common Chemistry |
| Melting Point | 173-175 °C | CAS Common Chemistry |
| Name | Fenretinide | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 6.8623000000000065 | RDKit |
| Molar Refractivity | 122.86250000000004 | RDKit |
