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

C22H16F2N3O+ — CID 153464881

IUPAC2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)cc(F)c32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C22H16F2N3O/c1-13-8-9-15-19-16(23)12-17(24)25-21(19)28-20(15)18(13)22-26(2)10-11-27(22)14-6-4-3-5-7-14/h3-12H,1-2H3/q+1
InChIKeyVKNHGPSDRHOXQF-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.85
Rot. Bonds2

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

2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464881) has the molecular formula C22H16F2N3O+ and a molecular weight of 376.39 g/mol. Its IUPAC name is 2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID153464881
Molecular FormulaC22H16F2N3O+
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3nc(F)cc(F)c32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C22H16F2N3O/c1-13-8-9-15-19-16(23)12-17(24)25-21(19)28-20(15)18(13)22-26(2)10-11-27(22)14-6-4-3-5-7-14/h3-12H,1-2H3/q+1
InChIKeyVKNHGPSDRHOXQF-UHFFFAOYSA-N
XLogP4.85
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464413
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464308
8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464811
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]imidazol-1-ium
CID 167387895
2-[6-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium
CID 164849926
7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-4-naphthalen-2-yldibenzofuran-3-carbonitrile
CID 164849873
2,4-difluoro-6-methyl-7-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464890
2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 140708311
5-[1-(2,6-dimethylphenyl)-3-methylimidazol-3-ium-2-yl]-1,2,6-trimethyl-[1]benzofuro[2,3-d]imidazole
CID 140828080
4-(1,3-dimethylimidazol-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline
CID 140827931
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
2,4-difluoro-7-methyl-6-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-6-[1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;6-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;6-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-6-[1-methyl-3-(2-phenylphenyl)imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 159684618

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 153464881) is 2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-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-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3nc(F)cc(F)c32)c1-c1n(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is VKNHGPSDRHOXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N3O/c1-13-8-9-15-19-16(23)12-17(24)25-21(19)28-20(15)18(13)22-26(2)10-11-27(22)14-6-4-3-5-7-14/h3-12H,1-2H3/q+1.
What are the key properties of 2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 376.39 g/mol, XLogP of 4.85, 2 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-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).