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Molecule
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
Identifiers
CAS Registry Number
152121-30-7
SMILES
Oc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChI Key
QHKYPYXTTXKZST-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(4-Fluorophenyl)-2-(4-Hydroxyphenyl)-5-(4-Pyridyl)-1H-Imidazole Synonym
- Phenol, 4-[4-(4-fluorophenyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]- Synonym
- 4-[4-(4-Fluorophenyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]phenol Synonym
- SB 202190 Synonym
- 4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.35 g/mol | CAS Common Chemistry |
| 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 |
| 61.8 Ų | RDKit | |
| 56.98 Ų | chempirical lib | |
| LogP | 4.650400000000003 | RDKit |
| 4.6504 | RDKit | |
| Molar Refractivity | 94.31349999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 331.112090288 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 |
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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 = 331.35 g/mol. Edit any field — others recompute live.
