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

C22H16F2N3O+ — CID 153464540

IUPAC2,5-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C22H16F2N3O/c1-13-12-16(23)19-15-8-9-17(24)25-21(15)28-20(19)18(13)22-26(2)10-11-27(22)14-6-4-3-5-7-14/h3-12H,1-2H3/q+1
InChIKeyWKILOOZLOXTJJC-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.85
Rot. Bonds2

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

2,5-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464540) has the molecular formula C22H16F2N3O+ and a molecular weight of 376.39 g/mol. Its IUPAC name is 2,5-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,5-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID153464540
Molecular FormulaC22H16F2N3O+
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name2,5-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C22H16F2N3O/c1-13-12-16(23)19-15-8-9-17(24)25-21(15)28-20(19)18(13)22-26(2)10-11-27(22)14-6-4-3-5-7-14/h3-12H,1-2H3/q+1
InChIKeyWKILOOZLOXTJJC-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

5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
2-(3-methoxy-4-(4-methyl-1H-imidazol-1-yl)styryl)benzofuro[2,3-d]pyrimidin-4-amine
CID 53321324
2-ethyl-5-[8-[[4-(4-fluorophenyl)phenyl]methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]-3H-isoindol-1-one;hydrochloride
CID 156014691
US10676479, Example 67
CID 139346297
US11091495, Example 43
CID 155787971
6-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942694
N-(benzofuran-4-ylmethyl)-8-(4-
CID 139346257
3-[3-(1-Benzofuran-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 71699623
1-[(2-Phenyl-1-benzofuran-3-yl)methyl]benzimidazole
CID 71725441
3-(1-Benzofuran-6-yl)-1-[(2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridine
CID 172452115
4-[3-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-6-yl]-N,N-dimethylbenzamide
CID 177376551
2-butyl-7-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]imidazo[4,5-b]pyridine
CID 9847240

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,5-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 153464540) is 2,5-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,5-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,5-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1cc(F)c2c(oc3nc(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2,5-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is WKILOOZLOXTJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N3O/c1-13-12-16(23)19-15-8-9-17(24)25-21(15)28-20(19)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 2,5-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
2,5-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 2,5-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).