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

C25H20FN2O+ — CID 123165937

IUPAC8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)cc4)cc[n+]3C)c(C)ccc12
InChIInChI=1S/C25H20FN2O/c1-15-4-10-20-21-11-5-16(2)27-25(21)29-24(20)23(15)22-14-18(12-13-28(22)3)17-6-8-19(26)9-7-17/h4-14H,1-3H3/q+1
InChIKeyZGIKNTQZGMNRMF-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.90
Rot. Bonds2

About 8-[4-(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 (PubChem CID 123165937) has the molecular formula C25H20FN2O+ and a molecular weight of 383.45 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
PubChem CID123165937
Molecular FormulaC25H20FN2O+
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)cc4)cc[n+]3C)c(C)ccc12
InChIInChI=1S/C25H20FN2O/c1-15-4-10-20-21-11-5-16(2)27-25(21)29-24(20)23(15)22-14-18(12-13-28(22)3)17-6-8-19(26)9-7-17/h4-14H,1-3H3/q+1
InChIKeyZGIKNTQZGMNRMF-UHFFFAOYSA-N
XLogP5.90
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.90
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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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 123165937) is 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)cc4)cc[n+]3C)c(C)ccc12.
What is the InChIKey of 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is ZGIKNTQZGMNRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN2O/c1-15-4-10-20-21-11-5-16(2)27-25(21)29-24(20)23(15)22-14-18(12-13-28(22)3)17-6-8-19(26)9-7-17/h4-14H,1-3H3/q+1.
What are the key properties of 8-[4-(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 has a molecular weight of 383.45 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123165937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).