About (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one
(4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 71584081) has the molecular formula C25H19F3N4O3
and a molecular weight of 480.45 g/mol. Its IUPAC name is (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one.
Molecular Properties
| Compound Name | (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one |
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| PubChem CID | 71584081 |
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| Molecular Formula | C25H19F3N4O3 |
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| Molecular Weight | 480.45 g/mol |
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| Exact Mass | 480.14 |
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| IUPAC Name | (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one |
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| SMILES | CN(C)c1ccc(/N=N/c2ccc(C3=N/C(=C/c4ccc(OC(F)(F)F)cc4)C(=O)O3)cc2)cc1 |
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| InChI | InChI=1S/C25H19F3N4O3/c1-32(2)20-11-9-19(10-12-20)31-30-18-7-5-17(6-8-18)23-29-22(24(33)34-23)15-16-3-13-21(14-4-16)35-25(26,27)28/h3-15H,1-2H3/b22-15+,31-30+ |
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| InChIKey | IXAJXZFUXYJONF-DPMJQKAWSA-N |
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| XLogP | 6.41 |
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| TPSA | 75.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.45 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 71584081) is (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one is CN(C)c1ccc(/N=N/c2ccc(C3=N/C(=C/c4ccc(OC(F)(F)F)cc4)C(=O)O3)cc2)cc1.
What is the InChIKey of (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is IXAJXZFUXYJONF-DPMJQKAWSA-N. The full InChI is InChI=1S/C25H19F3N4O3/c1-32(2)20-11-9-19(10-12-20)31-30-18-7-5-17(6-8-18)23-29-22(24(33)34-23)15-16-3-13-21(14-4-16)35-25(26,27)28/h3-15H,1-2H3/b22-15+,31-30+.
What are the key properties of (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 480.45 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]-4-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 71584081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).