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4-(4-Fluorophenyl)-2-(4-Hydroxyphenyl)-5-(4-Pyridyl)-1H-Imidazole
CAS: 152121-30-7 | C20H14FN3O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
152121-30-7
Molecular Formula:
C20H14FN3O
Molecular Mass:
331.35 g/mol
Names and Synonyms:
4-(4-Fluorophenyl)-2-(4-Hydroxyphenyl)-5-(4-Pyridyl)-1H-Imidazole
Phenol, 4-[4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-
4-[4-(4-Fluorophenyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]phenol
SB 202190
4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)-1H-imidazole
Identifiers:
SMILES:
Oc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChI:
InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 331.35 g/mol | CAS Common Chemistry |
| 331.112090288 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC(=CC1)C=2NC(=NC2C=3C=CN=CC3)C=4C=CC(O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=QHKYPYXTTXKZST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 61.800000000000004 Ų | RDKit |
| LogP | 4.650400000000003 | RDKit |
| Molar Refractivity | 94.31349999999999 | RDKit |
