2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C29H25FNO2+ — CID 166037949

About 2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166037949) has the molecular formula C29H25FNO2+ and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166037949
• Molecular Formula: C29H25FNO2+
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.19
• IUPAC Name: 2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: Cc1ccc2c(oc3c(C4CCC(c5ccccc5)O4)c(F)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C29H25FNO2/c1-18-11-12-20-21-13-14-22(30)27(25-16-15-24(32-25)19-8-4-3-5-9-19)29(21)33-28(20)26(18)23-10-6-7-17-31(23)2/h3-14,17,24-25H,15-16H2,1-2H3/q+1
• InChIKey: PEMCIFITCXTBCB-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 26.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166037949) is 2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(C4CCC(c5ccccc5)O4)c(F)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is PEMCIFITCXTBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FNO2/c1-18-11-12-20-21-13-14-22(30)27(25-16-15-24(32-25)19-8-4-3-5-9-19)29(21)33-28(20)26(18)23-10-6-7-17-31(23)2/h3-14,17,24-25H,15-16H2,1-2H3/q+1.

What are the key properties of 2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 438.52 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-fluoro-3-methyl-6-(5-phenyloxolan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166037949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).