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

C28H26FN2O+ — CID 123159252

IUPAC8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)c(C(C)C)c4)cc[n+]3C)c(C)ccc12
InChIInChI=1S/C28H26FN2O/c1-16(2)23-14-19(8-11-24(23)29)20-12-13-31(5)25(15-20)26-17(3)6-9-21-22-10-7-18(4)30-28(22)32-27(21)26/h6-16H,1-5H3/q+1
InChIKeyCLUUPARTXAPAHH-UHFFFAOYSA-N
MW425.53 g/mol
LogP7.02
Rot. Bonds3

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

8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 123159252) has the molecular formula C28H26FN2O+ and a molecular weight of 425.53 g/mol. Its IUPAC name is 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
PubChem CID123159252
Molecular FormulaC28H26FN2O+
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)c(C(C)C)c4)cc[n+]3C)c(C)ccc12
InChIInChI=1S/C28H26FN2O/c1-16(2)23-14-19(8-11-24(23)29)20-12-13-31(5)25(15-20)26-17(3)6-9-21-22-10-7-18(4)30-28(22)32-27(21)26/h6-16H,1-5H3/q+1
InChIKeyCLUUPARTXAPAHH-UHFFFAOYSA-N
XLogP7.02
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 57.02
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-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 123159252) is 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)c(C(C)C)c4)cc[n+]3C)c(C)ccc12.
What is the InChIKey of 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is CLUUPARTXAPAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN2O/c1-16(2)23-14-19(8-11-24(23)29)20-12-13-31(5)25(15-20)26-17(3)6-9-21-22-10-7-18(4)30-28(22)32-27(21)26/h6-16H,1-5H3/q+1.
What are the key properties of 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?
8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 425.53 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluoro-3-propan-2-ylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 123159252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).