potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

C30H23KN4O8 — CID 23717105

About potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate

potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (PubChem CID 23717105) has the molecular formula C30H23KN4O8 and a molecular weight of 606.63 g/mol. Its IUPAC name is potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

Molecular Properties

• Compound Name: potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• PubChem CID: 23717105
• Molecular Formula: C30H23KN4O8
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.12
• IUPAC Name: potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
• SMILES: CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+]
• InChI: InChI=1S/C30H24N4O8.K/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26;/h4-14H,3,15-16H2,1-2H3,(H,32,33,36);/q;+1/p-1
• InChIKey: IHWFKDWIUSZLCJ-UHFFFAOYSA-M
• XLogP: 1.49
• TPSA: 158.68 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The IUPAC name of potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate (CID 23717105) is potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate.

What is the SMILES notation for potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The canonical SMILES for potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc([O-])n2)cc1.[K+].

What is the InChIKey of potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

The InChIKey is IHWFKDWIUSZLCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H24N4O8.K/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26;/h4-14H,3,15-16H2,1-2H3,(H,32,33,36);/q;+1/p-1.

What are the key properties of potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate?

potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate has a molecular weight of 606.63 g/mol, XLogP of 1.49, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate is sourced from PubChem (CID 23717105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).