sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate

C23H16NNaO11 — CID 158937732

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
• PubChem CID: 158937732
• Molecular Formula: C23H16NNaO11
• Molecular Weight: 505.37 g/mol
• Exact Mass: 505.06
• IUPAC Name: sodium 5-[2-hydroxy-3-[2-(hydroxycarbamoyl)-4-oxochromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate
• SMILES: O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)NO)cc(=O)c34)cccc2o1.[Na+]
• 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
• InChIKey: JJWAJDDMKHSVNB-UHFFFAOYSA-M
• XLogP: -2.80
• TPSA: 188.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).