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Molecule
Endoxifen
CAS: 112093-28-4 · C25H27NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112093-28-4
- Molecular Formula
- C25H27NO2
- Molecular Mass
- 373.50 g/mol
Identifiers
CAS Registry Number
112093-28-4
SMILES
CC/C(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1
InChI Key
MHJBZVSGOZTKRH-IZHYLOQSSA-N
InChI
InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-
Names and Synonyms
- Endoxifen Synonym
- Phenol, 4-[(1Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]- Synonym
- Phenol, 4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, (Z)- Synonym
- Phenol, 4-[(1Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]- Synonym
- 4-[(1Z)-1-[4-[2-(Methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol Synonym
- 4-Hydroxy-N-desmethyltamoxifen Synonym
- Endoxifen Synonym
- N-Desmethyl-4-hydroxytamoxifen Synonym
- (Z)-Endoxifen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.50 g/mol | CAS Common Chemistry |
| 373.49600000000004 g/mol | RDKit | |
| 373.496 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1)C(C2=CC=C(OCCNC)C=C2)=C(C=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24- | CAS Common Chemistry |
| InChI Key | InChIKey=MHJBZVSGOZTKRH-IZHYLOQSSA-N | CAS Common Chemistry |
| Melting Point | 139-143 °C | CAS Common Chemistry |
| Name | Endoxifen | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 41.49 Ų | RDKit |
| LogP | 5.359500000000005 | RDKit |
| 5.3595 | RDKit | |
| Molar Refractivity | 116.61950000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 373.20417910400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 373.50 g/mol. Edit any field — others recompute live.
