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

C22H21F2NO2 — CID 19386484

IUPAC2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
SMILESCCC/C=C/C1COC(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)OC1
InChIInChI=1S/C22H21F2NO2/c1-2-3-4-5-17-14-26-22(27-15-17)11-7-16-6-10-21(25-13-16)18-8-9-19(23)20(24)12-18/h4-6,8-10,12-13,17,22H,2-3,14-15H2,1H3/b5-4+
InChIKeySVVGDFRWYWOYLJ-SNAWJCMRSA-N
MW369.41 g/mol
LogP4.72
Rot. Bonds4

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

2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine (PubChem CID 19386484) has the molecular formula C22H21F2NO2 and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
PubChem CID19386484
Molecular FormulaC22H21F2NO2
Molecular Weight369.41 g/mol
Exact Mass369.15
IUPAC Name2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
SMILESCCC/C=C/C1COC(C#Cc2ccc(-c3ccc(F)c(F)c3)nc2)OC1
InChIInChI=1S/C22H21F2NO2/c1-2-3-4-5-17-14-26-22(27-15-17)11-7-16-6-10-21(25-13-16)18-8-9-19(23)20(24)12-18/h4-6,8-10,12-13,17,22H,2-3,14-15H2,1H3/b5-4+
InChIKeySVVGDFRWYWOYLJ-SNAWJCMRSA-N
XLogP4.72
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 54.72
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)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The IUPAC name of 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine (CID 19386484) is 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine is CCC/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)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The InChIKey is SVVGDFRWYWOYLJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H21F2NO2/c1-2-3-4-5-17-14-26-22(27-15-17)11-7-16-6-10-21(25-13-16)18-8-9-19(23)20(24)12-18/h4-6,8-10,12-13,17,22H,2-3,14-15H2,1H3/b5-4+.
What are the key properties of 2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine has a molecular weight of 369.41 g/mol, XLogP of 4.72, 4 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)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine is sourced from PubChem (CID 19386484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).