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Droloxifene
CAS: 82413-20-5 | C26H29NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82413-20-5
Molecular Formula:
C26H29NO2
Molecular Mass:
387.52 g/mol
Names and Synonyms:
Droloxifene
Phenol, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-
Phenol, 3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, (E)-
Phenol, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-
3-[(1E)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol
K 060
K 21.060E
3-Hydroxytamoxifen
K 060E
Droloxifene
E-Droloxifene
Identifiers:
SMILES:
CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1
InChI:
InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+
Key Properties
Melting Point
158-159 °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 | 387.52 g/mol | CAS Common Chemistry |
| 387.523 g/mol | RDKit | |
| 387.219829168 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(=C1)C(C2=CC=C(OCCN(C)C)C=C2)=C(C=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+ | CAS Common Chemistry |
| InChI Key | InChIKey=ZQZFYGIXNQKOAV-OCEACIFDSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C | CAS Common Chemistry |
| Name | Droloxifene | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 32.7 Ų | RDKit |
| LogP | 5.701700000000006 | RDKit |
| Molar Refractivity | 121.24680000000004 | RDKit |
