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Molecule
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
Identifiers
CAS Registry Number
82413-20-5
SMILES
CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1
InChI Key
ZQZFYGIXNQKOAV-OCEACIFDSA-N
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+
Names and Synonyms
- Droloxifene Synonym
- Phenol, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]- Synonym
- Phenol, 3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, (E)- Synonym
- Phenol, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]- Synonym
- 3-[(1E)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol Synonym
- K 060 Synonym
- K 21.060E Synonym
- 3-Hydroxytamoxifen Synonym
- K 060E Synonym
- Droloxifene Synonym
- E-Droloxifene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.52 g/mol | CAS Common Chemistry |
| 387.523 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 |
| 32.47 Ų | chempirical lib | |
| LogP | 5.701700000000006 | RDKit |
| 5.7017 | RDKit | |
| 5.14 | chempirical lib | |
| Molar Refractivity | 121.24680000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 387.219829168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 387.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H29NO2.
