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Clomiphene
CAS: 911-45-5 | C26H28ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
911-45-5
Molecular Formula:
C26H28ClNO
Molecular Mass:
405.97 g/mol
Names and Synonyms:
Clomiphene
Ethanamine, 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethyl-
Triethylamine, 2-[p-(2-chloro-1,2-diphenylvinyl)phenoxy]-
2-[4-(2-Chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylethanamine
2-[p-(2-Chloro-1,2-diphenylvinyl)phenoxy]triethylamine
2-[p-(β-Chloro-α-phenylstyryl)phenoxy]triethylamine
Clomifene
Clomiphene
1-(p-β-Diethylaminoethoxyphenyl)-1,2-diphenyl-2-chloroethylene
Clomiphene B
2-(4-(2-Chloro-1,2-diphenylvinyl)phenoxy)-N,N-diethylethanamine
Identifiers:
SMILES:
CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
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
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 | 405.97 g/mol | CAS Common Chemistry |
| 405.96900000000005 g/mol | RDKit | |
| 405.185942196 g/mol | RDKit | |
| 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 |
| LogP | 6.562600000000006 | RDKit |
| Molar Refractivity | 124.37800000000001 | RDKit |
