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

C20H17F2NO2 — CID 19386242

IUPAC2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
SMILESC/C=C/C1COC(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)OC1
InChIInChI=1S/C20H17F2NO2/c1-2-3-15-12-24-20(25-13-15)9-5-14-4-8-19(23-11-14)16-6-7-17(21)18(22)10-16/h2-4,6-8,10-11,15,20H,12-13H2,1H3/b3-2+
InChIKeyAZZJAIJXUDACIH-NSCUHMNNSA-N
MW341.36 g/mol
LogP3.94
Rot. Bonds2

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

2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine (PubChem CID 19386242) has the molecular formula C20H17F2NO2 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
PubChem CID19386242
Molecular FormulaC20H17F2NO2
Molecular Weight341.36 g/mol
Exact Mass341.12
IUPAC Name2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
SMILESC/C=C/C1COC(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)OC1
InChIInChI=1S/C20H17F2NO2/c1-2-3-15-12-24-20(25-13-15)9-5-14-4-8-19(23-11-14)16-6-7-17(21)18(22)10-16/h2-4,6-8,10-11,15,20H,12-13H2,1H3/b3-2+
InChIKeyAZZJAIJXUDACIH-NSCUHMNNSA-N
XLogP3.94
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.94
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 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The IUPAC name of 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine (CID 19386242) is 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine is C/C=C/C1COC(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)OC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The InChIKey is AZZJAIJXUDACIH-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H17F2NO2/c1-2-3-15-12-24-20(25-13-15)9-5-14-4-8-19(23-11-14)16-6-7-17(21)18(22)10-16/h2-4,6-8,10-11,15,20H,12-13H2,1H3/b3-2+.
What are the key properties of 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine has a molecular weight of 341.36 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine is sourced from PubChem (CID 19386242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).