About 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde
4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde (PubChem CID 91300988) has the molecular formula C32H21Cl2F3N2O
and a molecular weight of 577.43 g/mol. Its IUPAC name is 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde.
Molecular Properties
| Compound Name | 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde |
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| PubChem CID | 91300988 |
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| Molecular Formula | C32H21Cl2F3N2O |
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| Molecular Weight | 577.43 g/mol |
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| Exact Mass | 576.10 |
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| IUPAC Name | 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde |
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| SMILES | O=Cc1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1 |
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| InChI | InChI=1S/C32H21Cl2F3N2O/c33-27-13-14-28(29(34)17-27)30-19-39(18-22-4-6-23(20-40)7-5-22)31(38-30)15-10-21-8-11-24(12-9-21)25-2-1-3-26(16-25)32(35,36)37/h1-17,19-20H,18H2 |
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| InChIKey | VAAXHQVANJSJST-UHFFFAOYSA-N |
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| XLogP | 9.57 |
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| TPSA | 34.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.43 |
| LogP ≤ 5 | 9.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde (CID 91300988) is 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde is O=Cc1ccc(Cn2cc(-c3ccc(Cl)cc3Cl)nc2C=Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde?
The InChIKey is VAAXHQVANJSJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21Cl2F3N2O/c33-27-13-14-28(29(34)17-27)30-19-39(18-22-4-6-23(20-40)7-5-22)31(38-30)15-10-21-8-11-24(12-9-21)25-2-1-3-26(16-25)32(35,36)37/h1-17,19-20H,18H2.
What are the key properties of 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde?
4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde has a molecular weight of 577.43 g/mol, XLogP of 9.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 91300988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).