5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine

C21H19F2NO2 — CID 57237161

IUPAC5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine
SMILESCC=CCC1COC(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)OC1
InChIInChI=1S/C21H19F2NO2/c1-2-3-4-16-13-25-21(26-14-16)10-6-15-5-9-20(24-12-15)17-7-8-18(22)19(23)11-17/h2-3,5,7-9,11-12,16,21H,4,13-14H2,1H3
InChIKeyNJEKBHVYVWJILS-UHFFFAOYSA-N
MW355.38 g/mol
LogP4.33
Rot. Bonds3

About 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine

5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine (PubChem CID 57237161) has the molecular formula C21H19F2NO2 and a molecular weight of 355.38 g/mol. Its IUPAC name is 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine.

Molecular Properties

Compound Name5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine
PubChem CID57237161
Molecular FormulaC21H19F2NO2
Molecular Weight355.38 g/mol
Exact Mass355.14
IUPAC Name5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine
SMILESCC=CCC1COC(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)OC1
InChIInChI=1S/C21H19F2NO2/c1-2-3-4-16-13-25-21(26-14-16)10-6-15-5-9-20(24-12-15)17-7-8-18(22)19(23)11-17/h2-3,5,7-9,11-12,16,21H,4,13-14H2,1H3
InChIKeyNJEKBHVYVWJILS-UHFFFAOYSA-N
XLogP4.33
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-6-(tetrahydro-2H-pyran-4-yl)phenyl)pyridine
CID 170633578
9-[[4-(4-Propan-2-ylphenyl)-2-pyridinyl]methyl]-1,5-dioxa-9-azaspiro[5.5]undecane
CID 172443753
5-(2,2-Diethoxyethyl)-2-(trifluoromethyl)pyridine
CID 165949272
3-methyl-2-(2-(tetrahydro-2H-pyran-4-yl)phenyl)pyridine
CID 170633574
1-[(4R)-1,3-dioxan-4-yl]-N-[(3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 97319653
5-[5-[(E)-but-1-enyl]-1,3-dioxan-2-yl]-2-(4-fluorophenyl)pyridine
CID 18648619
2-(4-Fluorophenyl)-5-(5-pent-4-enyl-1,3-dioxan-2-yl)pyridine
CID 18648620
5-(5-Butyl-1,3-dioxan-2-yl)-2-(3,4-difluorophenyl)pyridine
CID 18648621
2-(3,4-Difluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyridine
CID 18997856
2-(3,4-Difluorophenyl)-5-[4-(1,3-dioxan-2-yl)cyclohexyl]pyridine
CID 19094914
2-(4-Fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethynyl]pyridine
CID 19386235
2-(4-Fluorophenyl)-5-[2-(4-pentylcyclohexyl)ethynyl]pyridine
CID 19386241

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine?
The IUPAC name of 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine (CID 57237161) is 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine.
What is the SMILES notation for 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine?
The canonical SMILES for 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine is CC=CCC1COC(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)OC1.
What is the InChIKey of 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine?
The InChIKey is NJEKBHVYVWJILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO2/c1-2-3-4-16-13-25-21(26-14-16)10-6-15-5-9-20(24-12-15)17-7-8-18(22)19(23)11-17/h2-3,5,7-9,11-12,16,21H,4,13-14H2,1H3.
What are the key properties of 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine?
5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine has a molecular weight of 355.38 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(3,4-difluorophenyl)pyridine is sourced from PubChem (CID 57237161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).