(2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate

C27H23N3O8P+ — CID 89256068

About (2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate (PubChem CID 89256068) has the molecular formula C27H23N3O8P+ and a molecular weight of 548.47 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate
• PubChem CID: 89256068
• Molecular Formula: C27H23N3O8P+
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.12
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate
• SMILES: COc1ccc(-c2cnc(-c3cc[n+](Cc4cccc(C(=O)ON5C(=O)CCC5=O)c4)cc3)o2)cc1OOP
• InChI: InChI=1S/C27H23N3O8P/c1-34-21-6-5-19(14-22(21)37-38-39)23-15-28-26(35-23)18-9-11-29(12-10-18)16-17-3-2-4-20(13-17)27(33)36-30-24(31)7-8-25(30)32/h2-6,9-15H,7-8,16,39H2,1H3/q+1
• InChIKey: SAJHFSVADHAESY-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 121.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate (CID 89256068) is (2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate is COc1ccc(-c2cnc(-c3cc[n+](Cc4cccc(C(=O)ON5C(=O)CCC5=O)c4)cc3)o2)cc1OOP.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate?

The InChIKey is SAJHFSVADHAESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O8P/c1-34-21-6-5-19(14-22(21)37-38-39)23-15-28-26(35-23)18-9-11-29(12-10-18)16-17-3-2-4-20(13-17)27(33)36-30-24(31)7-8-25(30)32/h2-6,9-15H,7-8,16,39H2,1H3/q+1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate?

(2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate has a molecular weight of 548.47 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[[4-[5-(4-methoxy-3-phosphanylperoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 89256068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).