Back to Search
4-Hydroxytamoxifen
CAS: 68047-06-3 | C26H29NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68047-06-3
Molecular Formula:
C26H29NO2
Molecular Mass:
387.52 g/mol
Names and Synonyms:
4-Hydroxytamoxifen
Phenol, 4-[(1Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-
Phenol, 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, (Z)-
Phenol, 4-[(1Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-
4-[(1Z)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol
Hydroxytamoxifen
4-Hydroxytamoxifen
ICI 79280
trans-Hydroxytamoxifen
trans-4-Hydroxytamoxifen
(Z)-4-Hydroxytamoxifen
4-[(1Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenol
4-Hydroxy-(Z)-tamoxifen
(Z)-4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenylbut-1-en-1-yl]phenol
Identifiers:
SMILES:
CC/C(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChI:
InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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 | 387.52 g/mol | CAS Common Chemistry |
| 387.523 g/mol | RDKit | |
| 387.21982916800005 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(C2=CC=C(OCCN(C)C)C=C2)=C(C=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25- | CAS Common Chemistry |
| InChI Key | InChIKey=TXUZVZSFRXZGTL-QPLCGJKRSA-N | CAS Common Chemistry |
| Name | 4-Hydroxytamoxifen | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 32.7 Ų | RDKit |
| LogP | 5.701700000000005 | RDKit |
| Molar Refractivity | 121.24680000000004 | RDKit |
