About 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole
2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 10290064) has the molecular formula C33H35F4N3O4
and a molecular weight of 613.65 g/mol. Its IUPAC name is 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole.
Molecular Properties
| Compound Name | 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole |
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| PubChem CID | 10290064 |
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| Molecular Formula | C33H35F4N3O4 |
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| Molecular Weight | 613.65 g/mol |
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| Exact Mass | 613.26 |
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| IUPAC Name | 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole |
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| SMILES | Fc1cc(C(F)(F)F)ccc1/C=C/c1nc(COc2ccc(CCCCc3ccnn3CCOC3CCCCO3)cc2)co1 |
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| InChI | InChI=1S/C33H35F4N3O4/c34-30-21-26(33(35,36)37)12-10-25(30)11-15-31-39-27(23-44-31)22-43-29-13-8-24(9-14-29)5-1-2-6-28-16-17-38-40(28)18-20-42-32-7-3-4-19-41-32/h8-17,21,23,32H,1-7,18-20,22H2/b15-11+ |
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| InChIKey | FVJVRAMVAUCEAG-RVDMUPIBSA-N |
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| XLogP | 7.89 |
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| TPSA | 71.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 613.65 |
| LogP ≤ 5 | 7.89 |
| 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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Analyze 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole (CID 10290064) is 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole is Fc1cc(C(F)(F)F)ccc1/C=C/c1nc(COc2ccc(CCCCc3ccnn3CCOC3CCCCO3)cc2)co1.
What is the InChIKey of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is FVJVRAMVAUCEAG-RVDMUPIBSA-N. The full InChI is InChI=1S/C33H35F4N3O4/c34-30-21-26(33(35,36)37)12-10-25(30)11-15-31-39-27(23-44-31)22-43-29-13-8-24(9-14-29)5-1-2-6-28-16-17-38-40(28)18-20-42-32-7-3-4-19-41-32/h8-17,21,23,32H,1-7,18-20,22H2/b15-11+.
What are the key properties of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole?
2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 613.65 g/mol, XLogP of 7.89, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-[2-[2-(oxan-2-yloxy)ethyl]pyrazol-3-yl]butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 10290064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).