2,4-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C28H20F2N3O+ — CID 153464670

About 2,4-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2,4-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464670) has the molecular formula C28H20F2N3O+ and a molecular weight of 452.48 g/mol. Its IUPAC name is 2,4-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,4-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 153464670
• Molecular Formula: C28H20F2N3O+
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.16
• IUPAC Name: 2,4-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1n(-c2ccccc2-c2ccccc2)cc[n+]1C
• InChI: InChI=1S/C28H20F2N3O/c1-17-12-13-20-25-21(29)16-23(30)31-27(25)34-26(20)24(17)28-32(2)14-15-33(28)22-11-7-6-10-19(22)18-8-4-3-5-9-18/h3-16H,1-2H3/q+1
• InChIKey: VSZFFHFYOPCEQJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	6.52
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 2,4-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,4-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 153464670) is 2,4-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

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

The canonical SMILES for 2,4-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1n(-c2ccccc2-c2ccccc2)cc[n+]1C.

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

The InChIKey is VSZFFHFYOPCEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N3O/c1-17-12-13-20-25-21(29)16-23(30)31-27(25)34-26(20)24(17)28-32(2)14-15-33(28)22-11-7-6-10-19(22)18-8-4-3-5-9-18/h3-16H,1-2H3/q+1.

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

2,4-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 452.48 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).