About 1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde
1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde (PubChem CID 22259305) has the molecular formula C27H24F3N3O3
and a molecular weight of 495.50 g/mol. Its IUPAC name is 1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde.
Molecular Properties
| Compound Name | 1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde |
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| PubChem CID | 22259305 |
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| Molecular Formula | C27H24F3N3O3 |
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| Molecular Weight | 495.50 g/mol |
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| Exact Mass | 495.18 |
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| IUPAC Name | 1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde |
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| SMILES | O=Cc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1 |
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| InChI | InChI=1S/C27H24F3N3O3/c28-27(29,30)22-9-4-21(5-10-22)8-13-26-32-23(19-36-26)18-35-24-11-6-20(7-12-24)3-1-2-15-33-16-14-31-25(33)17-34/h4-14,16-17,19H,1-3,15,18H2/b13-8+ |
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| InChIKey | PDBVWWZLUNHMPU-MDWZMJQESA-N |
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| XLogP | 6.47 |
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| TPSA | 70.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.50 |
| LogP ≤ 5 | 6.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde?
The IUPAC name of 1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde (CID 22259305) is 1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde.
What is the SMILES notation for 1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde?
The canonical SMILES for 1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde is O=Cc1nccn1CCCCc1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde?
The InChIKey is PDBVWWZLUNHMPU-MDWZMJQESA-N. The full InChI is InChI=1S/C27H24F3N3O3/c28-27(29,30)22-9-4-21(5-10-22)8-13-26-32-23(19-36-26)18-35-24-11-6-20(7-12-24)3-1-2-15-33-16-14-31-25(33)17-34/h4-14,16-17,19H,1-3,15,18H2/b13-8+.
What are the key properties of 1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde?
1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde has a molecular weight of 495.50 g/mol, XLogP of 6.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]imidazole-2-carbaldehyde is sourced from PubChem (CID 22259305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).