2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C29H27FNO2+ — CID 166038423

IUPAC2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCCC5)o4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C29H27FNO2/c1-18-11-12-20-21-13-14-22(30)27(25-16-15-24(32-25)19-8-4-3-5-9-19)29(21)33-28(20)26(18)23-10-6-7-17-31(23)2/h6-7,10-17,19H,3-5,8-9H2,1-2H3/q+1
InChIKeyMKNOLSSVHRWUPC-UHFFFAOYSA-N
MW440.54 g/mol
LogP7.83
Rot. Bonds3

About 2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166038423) has the molecular formula C29H27FNO2+ and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166038423
Molecular FormulaC29H27FNO2+
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCCCC5)o4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C29H27FNO2/c1-18-11-12-20-21-13-14-22(30)27(25-16-15-24(32-25)19-8-4-3-5-9-19)29(21)33-28(20)26(18)23-10-6-7-17-31(23)2/h6-7,10-17,19H,3-5,8-9H2,1-2H3/q+1
InChIKeyMKNOLSSVHRWUPC-UHFFFAOYSA-N
XLogP7.83
TPSA30.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

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2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275372
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4-(3,4-difluorophenyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-carboxamide
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4-(4-methoxy-2-methylphenyl)-N-(pyridin-4-ylmethyl)-1-benzofuran-7-carboxamide
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4-[5-(2-Methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one
CID 135153872
US20240158379, Example 31
CID 135163579

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166038423) is 2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(C5CCCCC5)o4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is MKNOLSSVHRWUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FNO2/c1-18-11-12-20-21-13-14-22(30)27(25-16-15-24(32-25)19-8-4-3-5-9-19)29(21)33-28(20)26(18)23-10-6-7-17-31(23)2/h6-7,10-17,19H,3-5,8-9H2,1-2H3/q+1.
What are the key properties of 2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 440.54 g/mol, XLogP of 7.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-cyclohexylfuran-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166038423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).