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Clostilbegit
CAS: 50-41-9 | C32H36ClNO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-41-9
Molecular Formula:
C32H36ClNO8
Molecular Mass:
598.09 g/mol
Names and Synonyms:
Clostilbegit
Mer 41
Ethanamine, 2-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Triethylamine, 2-[p-(2-chloro-1,2-diphenylvinyl)phenoxy]-, citrate (1:1)
Triethylamine, 2-[p-(2-chloro-1,2-diphenylvinyl)phenoxy]-, citrate
MRL 41
Chloramiphene
2-[p-(2-Chloro-1,2-diphenylvinyl)phenoxy]triethylamine dihydrogen citrate
Clomid
1-[p-(β-Diethylaminoethoxy)phenyl]-1,2-diphenyl-2-chloroethylene citrate
Clomiphene citrate
Clomiphene dihydrogen citrate
Racemic clomiphene citrate
Clomifene citrate
Omifin
Clomifeno
Clomivid
Clomphid
Dyneric
Genozym
Ikaclomin
Fertyl
Fertivet
Clostilbegyt
Ikaclomine
Pergotime
Serophene
NSC 35770
Clostilbegit
Clomhexal
Siphene
Klomen
2-(4-(2-Chloro-1,2-diphenylvinyl)phenoxy)-N,N-diethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate
Identifiers:
SMILES:
CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI:
InChI=1S/C26H28ClNO.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Key Properties
Melting Point
116.5-118 °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 | 598.09 g/mol | CAS Common Chemistry |
| 598.0920000000003 g/mol | RDKit | |
| 597.2129447919999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.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.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PYTMYKVIJXPNBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116.5-118 °C | CAS Common Chemistry |
| Name | Clostilbegit | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 144.6 Ų | RDKit |
| LogP | 5.314100000000005 | RDKit |
| Molar Refractivity | 161.46919999999972 | RDKit |
