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

C25H19F2N2O+ — CID 153464396

IUPAC2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccccc1-c1ccc(-c2c(C)cc(F)c3c2oc2nc(F)ccc23)[n+](C)c1
InChIInChI=1S/C25H19F2N2O/c1-14-6-4-5-7-17(14)16-8-10-20(29(3)13-16)22-15(2)12-19(26)23-18-9-11-21(27)28-25(18)30-24(22)23/h4-13H,1-3H3/q+1
InChIKeyPCNGRKYYRVJQLK-UHFFFAOYSA-N
MW401.44 g/mol
LogP6.03
Rot. Bonds2

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

2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 153464396) has the molecular formula C25H19F2N2O+ and a molecular weight of 401.44 g/mol. Its IUPAC name is 2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID153464396
Molecular FormulaC25H19F2N2O+
Molecular Weight401.44 g/mol
Exact Mass401.15
IUPAC Name2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccccc1-c1ccc(-c2c(C)cc(F)c3c2oc2nc(F)ccc23)[n+](C)c1
InChIInChI=1S/C25H19F2N2O/c1-14-6-4-5-7-17(14)16-8-10-20(29(3)13-16)22-15(2)12-19(26)23-18-9-11-21(27)28-25(18)30-24(22)23/h4-13H,1-3H3/q+1
InChIKeyPCNGRKYYRVJQLK-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

8-[1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium-2-yl]-2,5-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464811
5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 164849586
2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464847
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-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium
CID 164849243
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464308
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 153464737
2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077209
2,5,7-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 161347793
8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine
CID 123754359
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 147787455

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 153464396) is 2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccccc1-c1ccc(-c2c(C)cc(F)c3c2oc2nc(F)ccc23)[n+](C)c1.
What is the InChIKey of 2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is PCNGRKYYRVJQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N2O/c1-14-6-4-5-7-17(14)16-8-10-20(29(3)13-16)22-15(2)12-19(26)23-18-9-11-21(27)28-25(18)30-24(22)23/h4-13H,1-3H3/q+1.
What are the key properties of 2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?
2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[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 2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153464396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).