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Droloxifene Citrate
CAS: 97752-20-0 | C32H37NO9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97752-20-0
Molecular Formula:
C32H37NO9
Molecular Mass:
579.65 g/mol
Names and Synonyms:
Droloxifene Citrate
Phenol, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Phenol, 3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, (E)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt)
Phenol, 3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt)
Droloxifene citrate
Identifiers:
SMILES:
CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI:
InChI=1S/C26H29NO2.C6H8O7/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,19,28H,4,17-18H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/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 | 579.65 g/mol | CAS Common Chemistry |
| 579.6460000000003 g/mol | RDKit | |
| 579.2468317639999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.OC1=CC=CC(=C1)C(C2=CC=C(OCCN(C)C)C=C2)=C(C=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C26H29NO2.C6H8O7/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,19,28H,4,17-18H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+; | CAS Common Chemistry |
| InChI Key | InChIKey=GTJXPMSTODOYNP-BTKVJIOYSA-N | CAS Common Chemistry |
| Name | Droloxifene citrate | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 164.83 Ų | RDKit |
| LogP | 4.4532000000000025 | RDKit |
| Molar Refractivity | 158.33799999999982 | RDKit |
