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

C22H21F2N2O+ — CID 153464295

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

2,4-difluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464295) has the molecular formula C22H21F2N2O+ and a molecular weight of 367.42 g/mol. Its IUPAC name is 2,4-difluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,4-difluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 153464295
• Molecular Formula: C22H21F2N2O+
• Molecular Weight: 367.42 g/mol
• Exact Mass: 367.16
• IUPAC Name: 2,4-difluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3nc(F)c(C)c(F)c32)c1-c1ccc(C(C)C)c[n+]1C
• InChI: InChI=1S/C22H21F2N2O/c1-11(2)14-7-9-16(26(5)10-14)17-12(3)6-8-15-18-19(23)13(4)21(24)25-22(18)27-20(15)17/h6-11H,1-5H3/q+1
• InChIKey: YKPMGAHKBUVIQY-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-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,4-difluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 153464295) is 2,4-difluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2,4-difluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)c(C)c(F)c32)c1-c1ccc(C(C)C)c[n+]1C.

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

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

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

2,4-difluoro-3,7-dimethyl-8-(1-methyl-5-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-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).