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

C25H22F2N3O+ — CID 153464304

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

2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464304) has the molecular formula C25H22F2N3O+ and a molecular weight of 418.47 g/mol. Its IUPAC name is 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 153464304
• Molecular Formula: C25H22F2N3O+
• Molecular Weight: 418.47 g/mol
• Exact Mass: 418.17
• IUPAC Name: 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2C(C)C)cc[n+]1C
• InChI: InChI=1S/C25H22F2N3O/c1-14(2)16-7-5-6-8-19(16)30-12-11-29(4)25(30)21-15(3)13-18(26)22-17-9-10-20(27)28-24(17)31-23(21)22/h5-14H,1-4H3/q+1
• InChIKey: YOAASROWEDRUDF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.47
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 153464304) is 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2C(C)C)cc[n+]1C.

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

The InChIKey is YOAASROWEDRUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N3O/c1-14(2)16-7-5-6-8-19(16)30-12-11-29(4)25(30)21-15(3)13-18(26)22-17-9-10-20(27)28-24(17)31-23(21)22/h5-14H,1-4H3/q+1.

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

2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 418.47 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).