2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C28H23FNO2+ — CID 166051318

IUPAC2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc5c4OCCC5)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C28H23FNO2/c1-17-11-12-19-20-13-14-22(29)25(21-9-5-7-18-8-6-16-31-26(18)21)28(20)32-27(19)24(17)23-10-3-4-15-30(23)2/h3-5,7,9-15H,6,8,16H2,1-2H3/q+1
InChIKeyFJXDQRCRGBCKQZ-UHFFFAOYSA-N
MW424.50 g/mol
LogP6.52
Rot. Bonds2

About 2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051318) has the molecular formula C28H23FNO2+ and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051318
Molecular FormulaC28H23FNO2+
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc5c4OCCC5)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C28H23FNO2/c1-17-11-12-19-20-13-14-22(29)25(21-9-5-7-18-8-6-16-31-26(18)21)28(20)32-27(19)24(17)23-10-3-4-15-30(23)2/h3-5,7,9-15H,6,8,16H2,1-2H3/q+1
InChIKeyFJXDQRCRGBCKQZ-UHFFFAOYSA-N
XLogP6.52
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051684
2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051333
4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole
CID 166051451
2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166050981
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
1-methyl-2-[3-methyl-6-(6-methyl-2,3-dihydro-1H-inden-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051543
2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051562
2-[7-fluoro-6-(1,1,2,2,3,3,7-heptamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051267
2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051510
2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167365582
1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163
2-[6-(2,3-dihydrobenzo[g][1]benzofuran-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 170239164

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051318) is 2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cccc5c4OCCC5)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is FJXDQRCRGBCKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FNO2/c1-17-11-12-19-20-13-14-22(29)25(21-9-5-7-18-8-6-16-31-26(18)21)28(20)32-27(19)24(17)23-10-3-4-15-30(23)2/h3-5,7,9-15H,6,8,16H2,1-2H3/q+1.
What are the key properties of 2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 424.50 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).