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

C21H20ClNO2 — CID 19386471

IUPAC5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine
SMILESC=CCCC1COC(C#Cc2ccc(-c3ccc(Cl)cc3)nc2)OC1
InChIInChI=1S/C21H20ClNO2/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/h2,5,7-11,13,17,21H,1,3-4,14-15H2
InChIKeyRZNXZQBGUORXML-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.71
Rot. Bonds4

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

5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine (PubChem CID 19386471) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine.

Molecular Properties

Compound Name5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine
PubChem CID19386471
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine
SMILESC=CCCC1COC(C#Cc2ccc(-c3ccc(Cl)cc3)nc2)OC1
InChIInChI=1S/C21H20ClNO2/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/h2,5,7-11,13,17,21H,1,3-4,14-15H2
InChIKeyRZNXZQBGUORXML-UHFFFAOYSA-N
XLogP4.71
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine?
The IUPAC name of 5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine (CID 19386471) is 5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine.
What is the SMILES notation for 5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine?
The canonical SMILES for 5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine is C=CCCC1COC(C#Cc2ccc(-c3ccc(Cl)cc3)nc2)OC1.
What is the InChIKey of 5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine?
The InChIKey is RZNXZQBGUORXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/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/h2,5,7-11,13,17,21H,1,3-4,14-15H2.
What are the key properties of 5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine?
5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine has a molecular weight of 353.85 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine is sourced from PubChem (CID 19386471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).