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Molecule
Clomiphene
CAS: 911-45-5 · C26H28ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 911-45-5
- Molecular Formula
- C26H28ClNO
- Molecular Mass
- 405.97 g/mol
Identifiers
CAS Registry Number
911-45-5
SMILES
CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChI Key
GKIRPKYJQBWNGO-UHFFFAOYSA-N
InChI
InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3
Names and Synonyms
- Clomiphene Synonym
- Ethanamine, 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethyl- Synonym
- Triethylamine, 2-[p-(2-chloro-1,2-diphenylvinyl)phenoxy]- Synonym
- 2-[4-(2-Chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine Synonym
- 2-[p-(2-Chloro-1,2-diphenylvinyl)phenoxy]triethylamine Synonym
- 2-[p-(β-Chloro-α-phenylstyryl)phenoxy]triethylamine Synonym
- Clomifene Synonym
- Clomiphene Synonym
- 1-(p-β-Diethylaminoethoxyphenyl)-1,2-diphenyl-2-chloroethylene Synonym
- Clomiphene B Synonym
- 2-(4-(2-Chloro-1,2-diphenylvinyl)phenoxy)-N,N-diethylethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.97 g/mol | CAS Common Chemistry |
| 405.96900000000005 g/mol | RDKit | |
| 405.969 g/mol | RDKit | |
| 405.966 g/mol | chempirical lib | |
| Canonical SMILES | ClC(C=1C=CC=CC1)=C(C=2C=CC=CC2)C3=CC=C(OCCN(CC)CC)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GKIRPKYJQBWNGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Clomiphene | 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 | 6.562600000000006 | RDKit |
| 6.5626 | RDKit | |
| 6.0 | chempirical lib | |
| Molar Refractivity | 124.37800000000001 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.
