About (4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one
(4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 2393328) has the molecular formula C25H20ClN3O4
and a molecular weight of 461.91 g/mol. Its IUPAC name is (4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one.
Molecular Properties
| Compound Name | (4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one |
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| PubChem CID | 2393328 |
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| Molecular Formula | C25H20ClN3O4 |
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| Molecular Weight | 461.91 g/mol |
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| Exact Mass | 461.11 |
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| IUPAC Name | (4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one |
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| SMILES | CCN(Cc1ccccc1)c1ccc(/C=C2/N=C(c3cc(Cl)cc([N+](=O)[O-])c3)OC2=O)cc1 |
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| InChI | InChI=1S/C25H20ClN3O4/c1-2-28(16-18-6-4-3-5-7-18)21-10-8-17(9-11-21)12-23-25(30)33-24(27-23)19-13-20(26)15-22(14-19)29(31)32/h3-15H,2,16H2,1H3/b23-12+ |
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| InChIKey | DRVSZGZBIBVXDK-FSJBWODESA-N |
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| XLogP | 5.62 |
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| TPSA | 85.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 461.91 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one (CID 2393328) is (4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one is CCN(Cc1ccccc1)c1ccc(/C=C2/N=C(c3cc(Cl)cc([N+](=O)[O-])c3)OC2=O)cc1.
What is the InChIKey of (4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is DRVSZGZBIBVXDK-FSJBWODESA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-2-28(16-18-6-4-3-5-7-18)21-10-8-17(9-11-21)12-23-25(30)33-24(27-23)19-13-20(26)15-22(14-19)29(31)32/h3-15H,2,16H2,1H3/b23-12+.
What are the key properties of (4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 461.91 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-[benzyl(ethyl)amino]phenyl]methylidene]-2-(3-chloro-5-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2393328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).