4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

C28H25FNO+ — CID 123267430

IUPAC4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cc(-c2ccc(F)c(C(C)C)c2)cc[n+]1C
InChIInChI=1S/C28H25FNO/c1-17(2)23-15-19(10-12-24(23)29)20-13-14-30(4)25(16-20)27-18(3)9-11-22-21-7-5-6-8-26(21)31-28(22)27/h5-17H,1-4H3/q+1
InChIKeyFAOLOPHZROIXAO-UHFFFAOYSA-N
MW410.51 g/mol
LogP7.32
Rot. Bonds3

About 4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium

4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 123267430) has the molecular formula C28H25FNO+ and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
PubChem CID123267430
Molecular FormulaC28H25FNO+
Molecular Weight410.51 g/mol
Exact Mass410.19
IUPAC Name4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1cc(-c2ccc(F)c(C(C)C)c2)cc[n+]1C
InChIInChI=1S/C28H25FNO/c1-17(2)23-15-19(10-12-24(23)29)20-13-14-30(4)25(16-20)27-18(3)9-11-22-21-7-5-6-8-26(21)31-28(22)27/h5-17H,1-4H3/q+1
InChIKeyFAOLOPHZROIXAO-UHFFFAOYSA-N
XLogP7.32
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 57.32
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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Related Compounds

NM-2201
CID 91864534
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CID 44418317
(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
1-(4-(5-(Pyridin-3-yl)benzofuran-2-yl)benzyl)azetidine-3-carboxylic acid
CID 16738333
Methanone, (4-ethoxy-1-naphthalenyl)(1-pentyl-1H-indol-3-yl)-
CID 45267043
(4-ethoxynaphthalen-1-yl)(1-propyl-1H-indol-3-yl)methanone
CID 45270408
Isupsl-cho-2-120-S1-2
CID 24747885
3-[(5E)-5-(1-benzofuran-3-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine
CID 46837513
N-(3-fluorophenyl)-4-pyridin-3-yl-1-benzofuran-7-carboxamide
CID 49789629
4-(3-(Diethylamino)propoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 52953211

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The IUPAC name of 4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium (CID 123267430) is 4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for 4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for 4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3ccccc32)c1-c1cc(-c2ccc(F)c(C(C)C)c2)cc[n+]1C.
What is the InChIKey of 4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
The InChIKey is FAOLOPHZROIXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FNO/c1-17(2)23-15-19(10-12-24(23)29)20-13-14-30(4)25(16-20)27-18(3)9-11-22-21-7-5-6-8-26(21)31-28(22)27/h5-17H,1-4H3/q+1.
What are the key properties of 4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium?
4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 410.51 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-propan-2-ylphenyl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 123267430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).