About 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile (PubChem CID 70296832) has the molecular formula C50H40ClFN6
and a molecular weight of 779.36 g/mol. Its IUPAC name is 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile |
|---|
| PubChem CID | 70296832 |
|---|
| Molecular Formula | C50H40ClFN6 |
|---|
| Molecular Weight | 779.36 g/mol |
|---|
| Exact Mass | 778.30 |
|---|
| IUPAC Name | 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile |
|---|
| SMILES | CCc1ccccc1-c1ccc(Cn2cncc2Cc2ccc(C#N)cc2)cc1.N#Cc1ccc(Cc2cncn2Cc2ccc(-c3ccc(F)cc3Cl)cc2)cc1 |
|---|
| InChI | InChI=1S/C26H23N3.C24H17ClFN3/c1-2-23-5-3-4-6-26(23)24-13-11-22(12-14-24)18-29-19-28-17-25(29)15-20-7-9-21(16-27)10-8-20;25-24-12-21(26)9-10-23(24)20-7-5-19(6-8-20)15-29-16-28-14-22(29)11-17-1-3-18(13-27)4-2-17/h3-14,17,19H,2,15,18H2,1H3;1-10,12,14,16H,11,15H2 |
|---|
| InChIKey | NQRNLWPOLJSSKK-UHFFFAOYSA-N |
|---|
| XLogP | 11.48 |
|---|
| TPSA | 83.22 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 58 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 779.36 |
| LogP ≤ 5 | 11.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile (CID 70296832) is 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile is CCc1ccccc1-c1ccc(Cn2cncc2Cc2ccc(C#N)cc2)cc1.N#Cc1ccc(Cc2cncn2Cc2ccc(-c3ccc(F)cc3Cl)cc2)cc1.
What is the InChIKey of 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile?
The InChIKey is NQRNLWPOLJSSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3.C24H17ClFN3/c1-2-23-5-3-4-6-26(23)24-13-11-22(12-14-24)18-29-19-28-17-25(29)15-20-7-9-21(16-27)10-8-20;25-24-12-21(26)9-10-23(24)20-7-5-19(6-8-20)15-29-16-28-14-22(29)11-17-1-3-18(13-27)4-2-17/h3-14,17,19H,2,15,18H2,1H3;1-10,12,14,16H,11,15H2.
What are the key properties of 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile?
4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile has a molecular weight of 779.36 g/mol, XLogP of 11.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(2-chloro-4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile;4-[[3-[[4-(2-ethylphenyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 70296832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).