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

C27H21FNO2+ — CID 166051684

IUPAC2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc5c4CCO5)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C27H21FNO2/c1-16-9-10-19-20-11-12-21(28)25(18-6-5-8-23-17(18)13-15-30-23)27(20)31-26(19)24(16)22-7-3-4-14-29(22)2/h3-12,14H,13,15H2,1-2H3/q+1
InChIKeyFDSRFQIMTWFABH-UHFFFAOYSA-N
MW410.47 g/mol
LogP6.13
Rot. Bonds2

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

2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051684) has the molecular formula C27H21FNO2+ and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051684
Molecular FormulaC27H21FNO2+
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc5c4CCO5)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C27H21FNO2/c1-16-9-10-19-20-11-12-21(28)25(18-6-5-8-23-17(18)13-15-30-23)27(20)31-26(19)24(16)22-7-3-4-14-29(22)2/h3-12,14H,13,15H2,1-2H3/q+1
InChIKeyFDSRFQIMTWFABH-UHFFFAOYSA-N
XLogP6.13
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 56.13
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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Related Compounds

2-[6-(4,4-dideuterio-2,3-dihydrochromen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051333
2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051318
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-6-(1,1,2,2,3,3,7-heptamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051267
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
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
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-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
2-[6-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051869

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051684) is 2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cccc5c4CCO5)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is FDSRFQIMTWFABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FNO2/c1-16-9-10-19-20-11-12-21(28)25(18-6-5-8-23-17(18)13-15-30-23)27(20)31-26(19)24(16)22-7-3-4-14-29(22)2/h3-12,14H,13,15H2,1-2H3/q+1.
What are the key properties of 2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 410.47 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).