8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

C25H19F2N2O+ — CID 123785520

IUPAC8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)c(F)c4)cc[n+]3C)c(C)ccc12
InChIInChI=1S/C25H19F2N2O/c1-14-4-7-18-19-8-5-15(2)28-25(19)30-24(18)23(14)22-13-17(10-11-29(22)3)16-6-9-20(26)21(27)12-16/h4-13H,1-3H3/q+1
InChIKeySGGISROGQVIMHY-UHFFFAOYSA-N
MW401.44 g/mol
LogP6.03
Rot. Bonds2

About 8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123785520) has the molecular formula C25H19F2N2O+ and a molecular weight of 401.44 g/mol. Its IUPAC name is 8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
PubChem CID123785520
Molecular FormulaC25H19F2N2O+
Molecular Weight401.44 g/mol
Exact Mass401.15
IUPAC Name8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)c(F)c4)cc[n+]3C)c(C)ccc12
InChIInChI=1S/C25H19F2N2O/c1-14-4-7-18-19-8-5-15(2)28-25(19)30-24(18)23(14)22-13-17(10-11-29(22)3)16-6-9-20(26)21(27)12-16/h4-13H,1-3H3/q+1
InChIKeySGGISROGQVIMHY-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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123539467
8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 160871442
8-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157357322
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 140861492
8-[4-[4-fluoro-3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 157449946
bis(2,7-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine);2,7-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2,5,7-trimethyl-[1]benzofuro[2,3-b]pyridine
CID 158739995
2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 157252382
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
2,7-dimethyl-8-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 157110962
2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153210796
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 123785520) is 8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)c(F)c4)cc[n+]3C)c(C)ccc12.
What is the InChIKey of 8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is SGGISROGQVIMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N2O/c1-14-4-7-18-19-8-5-15(2)28-25(19)30-24(18)23(14)22-13-17(10-11-29(22)3)16-6-9-20(26)21(27)12-16/h4-13H,1-3H3/q+1.
What are the key properties of 8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[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-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123785520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).