About sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate
sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate (PubChem CID 158937732) has the molecular formula C23H16NNaO11
and a molecular weight of 505.37 g/mol. Its IUPAC name is sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate.
Molecular Properties
| Compound Name | sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate |
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| PubChem CID | 158937732 |
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| Molecular Formula | C23H16NNaO11 |
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| Molecular Weight | 505.37 g/mol |
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| Exact Mass | 505.06 |
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| IUPAC Name | sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate |
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| SMILES | O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)NO)cc(=O)c34)cccc2o1.[Na+] |
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| InChI | InChI=1S/C23H17NO11.Na/c25-11(10-33-15-4-2-6-17-21(15)13(27)8-19(35-17)23(29)30)9-32-14-3-1-5-16-20(14)12(26)7-18(34-16)22(28)24-31;/h1-8,11,25,31H,9-10H2,(H,24,28)(H,29,30);/q;+1/p-1 |
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| InChIKey | JJWAJDDMKHSVNB-UHFFFAOYSA-M |
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| XLogP | -2.80 |
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| TPSA | 188.57 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.37 |
| LogP ≤ 5 | -2.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', '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 sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate?
The IUPAC name of sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate (CID 158937732) is sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate.
What is the SMILES notation for sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate?
The canonical SMILES for sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate is O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)NO)cc(=O)c34)cccc2o1.[Na+].
What is the InChIKey of sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate?
The InChIKey is JJWAJDDMKHSVNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H17NO11.Na/c25-11(10-33-15-4-2-6-17-21(15)13(27)8-19(35-17)23(29)30)9-32-14-3-1-5-16-20(14)12(26)7-18(34-16)22(28)24-31;/h1-8,11,25,31H,9-10H2,(H,24,28)(H,29,30);/q;+1/p-1.
What are the key properties of sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate?
sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate has a molecular weight of 505.37 g/mol, XLogP of -2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 158937732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).