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Molecule
4-Hydroxytamoxifen
CAS: 68047-06-3 · C26H29NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68047-06-3
- Molecular Formula
- C26H29NO2
- Molecular Mass
- 387.52 g/mol
Identifiers
CAS Registry Number
68047-06-3
SMILES
CC/C(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChI Key
TXUZVZSFRXZGTL-QPLCGJKRSA-N
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-
Names and Synonyms
- 4-Hydroxytamoxifen Systematic Name
- Phenol, 4-[(1Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]- Synonym
- Phenol, 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, (Z)- Synonym
- Phenol, 4-[(1Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]- Synonym
- 4-[(1Z)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol Synonym
- Hydroxytamoxifen Synonym
- 4-Hydroxytamoxifen Synonym
- ICI 79280 Synonym
- trans-Hydroxytamoxifen Synonym
- trans-4-Hydroxytamoxifen Synonym
- (Z)-4-Hydroxytamoxifen Synonym
- 4-[(1Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]phenol Synonym
- 4-Hydroxy-(Z)-tamoxifen Synonym
- (Z)-4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenylbut-1-en-1-yl]phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.52 g/mol | CAS Common Chemistry |
| 387.523 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 |
| 32.47 Ų | chempirical lib | |
| LogP | 5.701700000000005 | RDKit |
| 5.7017 | RDKit | |
| 5.14 | chempirical lib | |
| Molar Refractivity | 121.24680000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 387.21982916800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 387.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C26H29NO2.
