About (5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione
(5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione (PubChem CID 137477872) has the molecular formula C24H22FN3O3
and a molecular weight of 419.46 g/mol. Its IUPAC name is (5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione |
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| PubChem CID | 137477872 |
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| Molecular Formula | C24H22FN3O3 |
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| Molecular Weight | 419.46 g/mol |
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| Exact Mass | 419.16 |
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| IUPAC Name | (5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione |
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| SMILES | CC(C)C(/C=C1/C(=O)NC(=O)N1C)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O |
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| InChI | InChI=1S/C24H22FN3O3/c1-13(2)17(12-21-23(30)27-24(31)28(21)3)16-9-10-20(26-22(16)29)15-8-7-14-5-4-6-19(25)18(14)11-15/h4-13,17H,1-3H3,(H,26,29)(H,27,30,31)/b21-12- |
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| InChIKey | VQPAFBLVUURBLK-MTJSOVHGSA-N |
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| XLogP | 4.14 |
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| TPSA | 82.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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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 | 419.46 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione (CID 137477872) is (5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione is CC(C)C(/C=C1/C(=O)NC(=O)N1C)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O.
What is the InChIKey of (5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione?
The InChIKey is VQPAFBLVUURBLK-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-13(2)17(12-21-23(30)27-24(31)28(21)3)16-9-10-20(26-22(16)29)15-8-7-14-5-4-6-19(25)18(14)11-15/h4-13,17H,1-3H3,(H,26,29)(H,27,30,31)/b21-12-.
What are the key properties of (5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione?
(5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione has a molecular weight of 419.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[2-[6-(8-fluoronaphthalen-2-yl)-2-oxo-1H-pyridin-3-yl]-3-methylbutylidene]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 137477872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).