2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C32H29FNO3+ — CID 166037950

IUPAC2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCC6(C5)OCCO6)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C32H29FNO3/c1-20-6-11-24-25-12-13-26(33)29(31(25)37-30(24)28(20)27-5-3-4-16-34(27)2)22-9-7-21(8-10-22)23-14-15-32(19-23)35-17-18-36-32/h3-13,16,23H,14-15,17-19H2,1-2H3/q+1
InChIKeyBKPADIYUXJHNHR-UHFFFAOYSA-N
MW494.59 g/mol
LogP7.20
Rot. Bonds3

About 2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166037950) has the molecular formula C32H29FNO3+ and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166037950
Molecular FormulaC32H29FNO3+
Molecular Weight494.59 g/mol
Exact Mass494.21
IUPAC Name2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C5CCC6(C5)OCCO6)cc4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C32H29FNO3/c1-20-6-11-24-25-12-13-26(33)29(31(25)37-30(24)28(20)27-5-3-4-16-34(27)2)22-9-7-21(8-10-22)23-14-15-32(19-23)35-17-18-36-32/h3-13,16,23H,14-15,17-19H2,1-2H3/q+1
InChIKeyBKPADIYUXJHNHR-UHFFFAOYSA-N
XLogP7.20
TPSA35.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-8-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037573
2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037982
2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038050
2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-9-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037907
2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038210
2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037790
2-[6-[4-(1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037825
2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037759
2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849822
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166037950) is 2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(C5CCC6(C5)OCCO6)cc4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is BKPADIYUXJHNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FNO3/c1-20-6-11-24-25-12-13-26(33)29(31(25)37-30(24)28(20)27-5-3-4-16-34(27)2)22-9-7-21(8-10-22)23-14-15-32(19-23)35-17-18-36-32/h3-13,16,23H,14-15,17-19H2,1-2H3/q+1.
What are the key properties of 2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 494.59 g/mol, XLogP of 7.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1,4-dioxaspiro[4.4]nonan-8-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166037950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).