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Molecule
2-(2-Methoxyphenyl)-4,5-Diphenyl-1H-Imidazole
CAS: 1965-19-1 · C22H18N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1965-19-1
- Molecular Formula
- C22H18N2O
- Molecular Mass
- 326.40 g/mol
Identifiers
CAS Registry Number
1965-19-1
SMILES
COc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChI Key
XIOGJAPOAUEYJO-UHFFFAOYSA-N
InChI
InChI=1S/C22H18N2O/c1-25-19-15-9-8-14-18(19)22-23-20(16-10-4-2-5-11-16)21(24-22)17-12-6-3-7-13-17/h2-15H,1H3,(H,23,24)
Names and Synonyms
- 2-(2-Methoxyphenyl)-4,5-Diphenyl-1H-Imidazole Systematic Name
- 1H-Imidazole, 2-(2-methoxyphenyl)-4,5-diphenyl- Synonym
- Imidazole, 2-(o-methoxyphenyl)-4,5-diphenyl- Synonym
- 2-(2-Methoxyphenyl)-4,5-diphenyl-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.40 g/mol | CAS Common Chemistry |
| 326.399 g/mol | RDKit | |
| Canonical SMILES | N1=C(NC(C=2C=CC=CC2)=C1C=3C=CC=CC3)C=4C=CC=CC4OC | CAS Common Chemistry |
| InChI | InChI=1S/C22H18N2O/c1-25-19-15-9-8-14-18(19)22-23-20(16-10-4-2-5-11-16)21(24-22)17-12-6-3-7-13-17/h2-15H,1H3,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=XIOGJAPOAUEYJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-48 °C | CAS Common Chemistry |
| Name | 2-(2-Methoxyphenyl)-4,5-diphenyl-1H-imidazole | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 37.91 Ų | RDKit |
| LogP | 5.419300000000004 | RDKit |
| 5.4193 | RDKit | |
| Molar Refractivity | 101.44770000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0455 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 326.141913196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 326.40 g/mol. Edit any field — others recompute live.
