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

C21H20FNO2 — CID 57051501

IUPAC5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine
SMILESCC=CCC1COC(C#Cc2ccc(-c3ccc(F)cc3)nc2)OC1
InChIInChI=1S/C21H20FNO2/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/h2-3,5,7-11,13,17,21H,4,14-15H2,1H3
InChIKeySBLRYYHGZFAKQM-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.19
Rot. Bonds3

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

5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine (PubChem CID 57051501) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine.

Molecular Properties

Compound Name5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine
PubChem CID57051501
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine
SMILESCC=CCC1COC(C#Cc2ccc(-c3ccc(F)cc3)nc2)OC1
InChIInChI=1S/C21H20FNO2/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/h2-3,5,7-11,13,17,21H,4,14-15H2,1H3
InChIKeySBLRYYHGZFAKQM-UHFFFAOYSA-N
XLogP4.19
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.19
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

(E)-3-(pyridin-2-ylethynyl)cyclohex-2-enone O-(2-fluoroethoxy)methyl oxime
CID 46237557
(E)-3-(pyridin-2-ylethynyl)cyclohex-2-enone O-(3-fluoropropoxy)methyl oxime
CID 46237558
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
5-(2,2-Diethoxyethyl)-2-methylpyridine
CID 167722051
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
(E)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine
CID 11267902
(Z)-1-(4-fluorophenyl)-N-methoxy-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]ethanimine
CID 11393754
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine?
The IUPAC name of 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine (CID 57051501) is 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine.
What is the SMILES notation for 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine?
The canonical SMILES for 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine is CC=CCC1COC(C#Cc2ccc(-c3ccc(F)cc3)nc2)OC1.
What is the InChIKey of 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine?
The InChIKey is SBLRYYHGZFAKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/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/h2-3,5,7-11,13,17,21H,4,14-15H2,1H3.
What are the key properties of 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine?
5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-fluorophenyl)pyridine has a molecular weight of 337.39 g/mol, XLogP of 4.19, 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-(4-fluorophenyl)pyridine is sourced from PubChem (CID 57051501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).