About (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 24816567) has the molecular formula C24H17FN2O5
and a molecular weight of 432.41 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
Molecular Properties
| Compound Name | (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
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| PubChem CID | 24816567 |
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| Molecular Formula | C24H17FN2O5 |
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| Molecular Weight | 432.41 g/mol |
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| Exact Mass | 432.11 |
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| IUPAC Name | (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
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| SMILES | O=C1C(=O)N(Cc2cccnc2)C(c2cccc(F)c2)/C1=C(/O)c1ccc2c(c1)OCO2 |
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| InChI | InChI=1S/C24H17FN2O5/c25-17-5-1-4-15(9-17)21-20(22(28)16-6-7-18-19(10-16)32-13-31-18)23(29)24(30)27(21)12-14-3-2-8-26-11-14/h1-11,21,28H,12-13H2/b22-20- |
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| InChIKey | YTJFUKGYFJDYBX-XDOYNYLZSA-N |
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| XLogP | 3.57 |
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| TPSA | 88.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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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 | 432.41 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_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 (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 24816567) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)C(c2cccc(F)c2)/C1=C(/O)c1ccc2c(c1)OCO2.
What is the InChIKey of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is YTJFUKGYFJDYBX-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H17FN2O5/c25-17-5-1-4-15(9-17)21-20(22(28)16-6-7-18-19(10-16)32-13-31-18)23(29)24(30)27(21)12-14-3-2-8-26-11-14/h1-11,21,28H,12-13H2/b22-20-.
What are the key properties of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 432.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(3-fluorophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 24816567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).