8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine

C25H19F2N2O+ — CID 153464308

IUPAC8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(-c2c(C)ccc3c2oc2nc(F)cc(F)c23)[n+](C)cc1-c1ccccc1
InChIInChI=1S/C25H19F2N2O/c1-14-9-10-17-23-19(26)12-21(27)28-25(23)30-24(17)22(14)20-11-15(2)18(13-29(20)3)16-7-5-4-6-8-16/h4-13H,1-3H3/q+1
InChIKeyXIUQNUHXMQKXGH-UHFFFAOYSA-N
MW401.44 g/mol
LogP6.03
Rot. Bonds2

About 8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine

8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464308) has the molecular formula C25H19F2N2O+ and a molecular weight of 401.44 g/mol. Its IUPAC name is 8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID153464308
Molecular FormulaC25H19F2N2O+
Molecular Weight401.44 g/mol
Exact Mass401.15
IUPAC Name8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1cc(-c2c(C)ccc3c2oc2nc(F)cc(F)c23)[n+](C)cc1-c1ccccc1
InChIInChI=1S/C25H19F2N2O/c1-14-9-10-17-23-19(26)12-21(27)28-25(23)30-24(17)22(14)20-11-15(2)18(13-29(20)3)16-7-5-4-6-8-16/h4-13H,1-3H3/q+1
InChIKeyXIUQNUHXMQKXGH-UHFFFAOYSA-N
XLogP6.03
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 153464385
2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464413
2,4-difluoro-7-methyl-8-(1-methyl-3-phenylimidazol-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464881
8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-5-fluoro-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 153464799
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium
CID 158757857
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 169077031
2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464396
8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 164849883
bis(1,4-dimethyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium);1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 160532980
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 159101602
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
2-fluoro-8-(5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-3-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 169282941

Frequently Asked Questions

What is the IUPAC name of 8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 153464308) is 8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is Cc1cc(-c2c(C)ccc3c2oc2nc(F)cc(F)c23)[n+](C)cc1-c1ccccc1.
What is the InChIKey of 8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is XIUQNUHXMQKXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N2O/c1-14-9-10-17-23-19(26)12-21(27)28-25(23)30-24(17)22(14)20-11-15(2)18(13-29(20)3)16-7-5-4-6-8-16/h4-13H,1-3H3/q+1.
What are the key properties of 8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine?
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 401.44 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).