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Molecule
Toremifene
CAS: 89778-26-7 · C26H28ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89778-26-7
- Molecular Formula
- C26H28ClNO
- Molecular Mass
- 405.97 g/mol
Identifiers
CAS Registry Number
89778-26-7
SMILES
CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChI Key
XFCLJVABOIYOMF-QPLCGJKRSA-N
InChI
InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
Names and Synonyms
- Toremifene Synonym
- Ethanamine, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl- Synonym
- Ethanamine, 2-[4-(4-chloro-1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)- Synonym
- Ethanamine, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl- Synonym
- 2-[4-[(1Z)-4-Chloro-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethylethanamine Synonym
- Toremifene Synonym
- Chlortamoxifen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.97 g/mol | CAS Common Chemistry |
| 405.969 g/mol | RDKit | |
| 405.966 g/mol | chempirical lib | |
| Canonical SMILES | ClCCC(C=1C=CC=CC1)=C(C=2C=CC=CC2)C3=CC=C(OCCN(C)C)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25- | CAS Common Chemistry |
| InChI Key | InChIKey=XFCLJVABOIYOMF-QPLCGJKRSA-N | CAS Common Chemistry |
| Melting Point | 108-110 °C | CAS Common Chemistry |
| Name | Toremifene | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 6.215000000000006 | RDKit |
| 6.215 | RDKit | |
| 6.0 | chempirical lib | |
| Molar Refractivity | 124.62800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 405.185942196 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.
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MW = 405.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H28ClNO.
