5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine

C21H22FNO2 — CID 19386379

IUPAC5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine
SMILESCCCCC1COC(C#Cc2ccc(-c3ccc(F)cc3)nc2)OC1
InChIInChI=1S/C21H22FNO2/c1-2-3-4-17-14-24-21(25-15-17)12-6-16-5-11-20(23-13-16)18-7-9-19(22)10-8-18/h5,7-11,13,17,21H,2-4,14-15H2,1H3
InChIKeyFCURTDWVHTXRGF-UHFFFAOYSA-N
MW339.41 g/mol
LogP4.42
Rot. Bonds4

About 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine

5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine (PubChem CID 19386379) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine.

Molecular Properties

Compound Name5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine
PubChem CID19386379
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine
SMILESCCCCC1COC(C#Cc2ccc(-c3ccc(F)cc3)nc2)OC1
InChIInChI=1S/C21H22FNO2/c1-2-3-4-17-14-24-21(25-15-17)12-6-16-5-11-20(23-13-16)18-7-9-19(22)10-8-18/h5,7-11,13,17,21H,2-4,14-15H2,1H3
InChIKeyFCURTDWVHTXRGF-UHFFFAOYSA-N
XLogP4.42
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine?
The IUPAC name of 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine (CID 19386379) is 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine.
What is the SMILES notation for 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine?
The canonical SMILES for 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine is CCCCC1COC(C#Cc2ccc(-c3ccc(F)cc3)nc2)OC1.
What is the InChIKey of 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine?
The InChIKey is FCURTDWVHTXRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-2-3-4-17-14-24-21(25-15-17)12-6-16-5-11-20(23-13-16)18-7-9-19(22)10-8-18/h5,7-11,13,17,21H,2-4,14-15H2,1H3.
What are the key properties of 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine?
5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine has a molecular weight of 339.41 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine is sourced from PubChem (CID 19386379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).