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Ospemifene
CAS: 128607-22-7 | C24H23ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
128607-22-7
Molecular Formula:
C24H23ClO2
Molecular Mass:
378.90 g/mol
Names and Synonyms:
Ospemifene
Ethanol, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-buten-1-yl]phenoxy]-
Ethanol, 2-[4-(4-chloro-1,2-diphenyl-1-butenyl)phenoxy]-, (Z)-
Ethanol, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-butenyl]phenoxy]-
2-[4-[(1Z)-4-Chloro-1,2-diphenyl-1-buten-1-yl]phenoxy]ethanol
Fc 1271
FC 1271a
Ospemifene
Osphena
Senshio
Identifiers:
SMILES:
OCCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1
InChI:
InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-
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 | 378.90 g/mol | CAS Common Chemistry |
| 378.899 g/mol | RDKit | |
| 378.138657656 g/mol | RDKit | |
| Canonical SMILES | ClCCC(C=1C=CC=CC1)=C(C=2C=CC=CC2)C3=CC=C(OCCO)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23- | CAS Common Chemistry |
| InChI Key | InChIKey=LUMKNAVTFCDUIE-VHXPQNKSSA-N | CAS Common Chemistry |
| Name | Ospemifene | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 5.645700000000005 | RDKit |
| Molar Refractivity | 113.15980000000002 | RDKit |
