8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine

C28H29FN3O+ — CID 153464426

About 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine

8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464426) has the molecular formula C28H29FN3O+ and a molecular weight of 442.56 g/mol. Its IUPAC name is 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 153464426
• Molecular Formula: C28H29FN3O+
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.23
• IUPAC Name: 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(oc3nc(F)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C
• InChI: InChI=1S/C28H29FN3O/c1-16(2)19-8-7-9-20(17(3)4)25(19)32-15-14-31(6)28(32)24-18(5)10-11-21-22-12-13-23(29)30-27(22)33-26(21)24/h7-17H,1-6H3/q+1
• InChIKey: RDSWUSKCHTWWQE-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	6.96
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 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 153464426) is 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)ccc32)c1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.

What is the InChIKey of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is RDSWUSKCHTWWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN3O/c1-16(2)19-8-7-9-20(17(3)4)25(19)32-15-14-31(6)28(32)24-18(5)10-11-21-22-12-13-23(29)30-27(22)33-26(21)24/h7-17H,1-6H3/q+1.

What are the key properties of 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?

8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 442.56 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).