2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium

C26H22F2NO+ — CID 153464320

IUPAC2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
SMILESCc1cc(F)c2c(oc3cc(F)c4ccccc4c32)c1-c1cc(C(C)C)cc[n+]1C
InChIInChI=1S/C26H22F2NO/c1-14(2)16-9-10-29(4)21(12-16)23-15(3)11-20(28)25-24-18-8-6-5-7-17(18)19(27)13-22(24)30-26(23)25/h5-14H,1-4H3/q+1
InChIKeyVEVGAHJWOYPTNJ-UHFFFAOYSA-N
MW402.46 g/mol
LogP6.94
Rot. Bonds2

About 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium

2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium (PubChem CID 153464320) has the molecular formula C26H22F2NO+ and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
PubChem CID153464320
Molecular FormulaC26H22F2NO+
Molecular Weight402.46 g/mol
Exact Mass402.17
IUPAC Name2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
SMILESCc1cc(F)c2c(oc3cc(F)c4ccccc4c32)c1-c1cc(C(C)C)cc[n+]1C
InChIInChI=1S/C26H22F2NO/c1-14(2)16-9-10-29(4)21(12-16)23-15(3)11-20(28)25-24-18-8-6-5-7-17(18)19(27)13-22(24)30-26(23)25/h5-14H,1-4H3/q+1
InChIKeyVEVGAHJWOYPTNJ-UHFFFAOYSA-N
XLogP6.94
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium (CID 153464320) is 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium is Cc1cc(F)c2c(oc3cc(F)c4ccccc4c32)c1-c1cc(C(C)C)cc[n+]1C.
What is the InChIKey of 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The InChIKey is VEVGAHJWOYPTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2NO/c1-14(2)16-9-10-29(4)21(12-16)23-15(3)11-20(28)25-24-18-8-6-5-7-17(18)19(27)13-22(24)30-26(23)25/h5-14H,1-4H3/q+1.
What are the key properties of 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium?
2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium has a molecular weight of 402.46 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,11-difluoro-9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methyl-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 153464320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).