About (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
(4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 6147516) has the molecular formula C25H21N3O6
and a molecular weight of 459.46 g/mol. Its IUPAC name is (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
Molecular Properties
| Compound Name | (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
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| PubChem CID | 6147516 |
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| Molecular Formula | C25H21N3O6 |
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| Molecular Weight | 459.46 g/mol |
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| Exact Mass | 459.14 |
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| IUPAC Name | (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione |
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| SMILES | Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 |
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| InChI | InChI=1S/C25H21N3O6/c1-17-7-10-21(11-8-17)33-13-14-34-23-12-9-20(28(31)32)15-18(23)16-22-24(29)26-27(25(22)30)19-5-3-2-4-6-19/h2-12,15-16H,13-14H2,1H3,(H,26,29)/b22-16+ |
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| InChIKey | AQLMRUSCMWKTTR-CJLVFECKSA-N |
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| XLogP | 3.82 |
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| TPSA | 111.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 459.46 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 6147516) is (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1.
What is the InChIKey of (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is AQLMRUSCMWKTTR-CJLVFECKSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-17-7-10-21(11-8-17)33-13-14-34-23-12-9-20(28(31)32)15-18(23)16-22-24(29)26-27(25(22)30)19-5-3-2-4-6-19/h2-12,15-16H,13-14H2,1H3,(H,26,29)/b22-16+.
What are the key properties of (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 459.46 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[2-[2-(4-methylphenoxy)ethoxy]-5-nitrophenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 6147516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).