About 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile
3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile (PubChem CID 175067879) has the molecular formula C25H22FN5O2
and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile.
Molecular Properties
| Compound Name | 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile |
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| PubChem CID | 175067879 |
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| Molecular Formula | C25H22FN5O2 |
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| Molecular Weight | 443.48 g/mol |
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| Exact Mass | 443.18 |
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| IUPAC Name | 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile |
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| SMILES | N#Cc1ccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)c(F)c1 |
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| InChI | InChI=1S/C25H22FN5O2/c26-24-15-20(16-27)4-7-21(24)8-11-25-29-22(18-33-25)17-32-23-9-5-19(6-10-23)3-1-2-13-31-14-12-28-30-31/h4-12,14-15,18H,1-3,13,17H2 |
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| InChIKey | BFNSPXJYACHKJE-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 89.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 443.48 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile (CID 175067879) is 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile is N#Cc1ccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile?
The InChIKey is BFNSPXJYACHKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c26-24-15-20(16-27)4-7-21(24)8-11-25-29-22(18-33-25)17-32-23-9-5-19(6-10-23)3-1-2-13-31-14-12-28-30-31/h4-12,14-15,18H,1-3,13,17H2.
What are the key properties of 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile?
3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile has a molecular weight of 443.48 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile is sourced from PubChem (CID 175067879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).