About (Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol
(Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol (PubChem CID 142964051) has the molecular formula C23H24ClF3N2O5
and a molecular weight of 500.90 g/mol. Its IUPAC name is (Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol.
Molecular Properties
| Compound Name | (Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol |
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| PubChem CID | 142964051 |
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| Molecular Formula | C23H24ClF3N2O5 |
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| Molecular Weight | 500.90 g/mol |
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| Exact Mass | 500.13 |
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| IUPAC Name | (Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol |
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| SMILES | COc1c(Cl)cc(OC/C=C(/C)O)cc1C1=NOC(C)(CCOc2ccc(C(F)(F)F)cn2)C1 |
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| InChI | InChI=1S/C23H24ClF3N2O5/c1-14(30)6-8-32-16-10-17(21(31-3)18(24)11-16)19-12-22(2,34-29-19)7-9-33-20-5-4-15(13-28-20)23(25,26)27/h4-6,10-11,13,30H,7-9,12H2,1-3H3/b14-6- |
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| InChIKey | LLCALMHQRWZCKC-NSIKDUERSA-N |
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| XLogP | 5.96 |
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| TPSA | 82.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.90 |
| LogP ≤ 5 | 5.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Analyze (Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of (Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol?
The IUPAC name of (Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol (CID 142964051) is (Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol.
What is the SMILES notation for (Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol?
The canonical SMILES for (Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol is COc1c(Cl)cc(OC/C=C(/C)O)cc1C1=NOC(C)(CCOc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of (Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol?
The InChIKey is LLCALMHQRWZCKC-NSIKDUERSA-N. The full InChI is InChI=1S/C23H24ClF3N2O5/c1-14(30)6-8-32-16-10-17(21(31-3)18(24)11-16)19-12-22(2,34-29-19)7-9-33-20-5-4-15(13-28-20)23(25,26)27/h4-6,10-11,13,30H,7-9,12H2,1-3H3/b14-6-.
What are the key properties of (Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol?
(Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol has a molecular weight of 500.90 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-chloro-4-methoxy-5-[5-methyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-4H-1,2-oxazol-3-yl]phenoxy]but-2-en-2-ol is sourced from PubChem (CID 142964051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).