2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C22H21F2N2O+ — CID 153464526

About 2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464526) has the molecular formula C22H21F2N2O+ and a molecular weight of 367.42 g/mol. Its IUPAC name is 2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 153464526
• Molecular Formula: C22H21F2N2O+
• Molecular Weight: 367.42 g/mol
• Exact Mass: 367.16
• IUPAC Name: 2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc(C)c2c(oc3nc(F)cc(F)c32)c1-c1cc(C(C)C)cc[n+]1C
• InChI: InChI=1S/C22H21F2N2O/c1-11(2)14-6-7-26(5)16(9-14)18-12(3)8-13(4)19-20-15(23)10-17(24)25-22(20)27-21(18)19/h6-11H,1-5H3/q+1
• InChIKey: VEHDNVZPYBCLJE-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.42
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 153464526) is 2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc(C)c2c(oc3nc(F)cc(F)c32)c1-c1cc(C(C)C)cc[n+]1C.

What is the InChIKey of 2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The InChIKey is VEHDNVZPYBCLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N2O/c1-11(2)14-6-7-26(5)16(9-14)18-12(3)8-13(4)19-20-15(23)10-17(24)25-22(20)27-21(18)19/h6-11H,1-5H3/q+1.

What are the key properties of 2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 367.42 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-5,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).