About methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate
methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate (PubChem CID 139254258) has the molecular formula C26H18F3NO6
and a molecular weight of 497.43 g/mol. Its IUPAC name is methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate |
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| PubChem CID | 139254258 |
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| Molecular Formula | C26H18F3NO6 |
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| Molecular Weight | 497.43 g/mol |
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| Exact Mass | 497.11 |
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| IUPAC Name | methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate |
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| SMILES | COC(=O)c1ccc(C2=NOC(=O)/C2=C\c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)cc1 |
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| InChI | InChI=1S/C26H18F3NO6/c1-33-24(31)19-8-6-18(7-9-19)23-22(25(32)36-30-23)14-16-2-10-20(11-3-16)34-15-17-4-12-21(13-5-17)35-26(27,28)29/h2-14H,15H2,1H3/b22-14- |
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| InChIKey | APZFFOOHAZKMKV-HMAPJEAMSA-N |
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| XLogP | 5.30 |
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| TPSA | 83.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 497.43 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate (CID 139254258) is methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate is COC(=O)c1ccc(C2=NOC(=O)/C2=C\c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate?
The InChIKey is APZFFOOHAZKMKV-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H18F3NO6/c1-33-24(31)19-8-6-18(7-9-19)23-22(25(32)36-30-23)14-16-2-10-20(11-3-16)34-15-17-4-12-21(13-5-17)35-26(27,28)29/h2-14H,15H2,1H3/b22-14-.
What are the key properties of methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate?
methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate has a molecular weight of 497.43 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4Z)-5-oxo-4-[[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]methylidene]-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 139254258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).