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

C20H18FNO2 — CID 19386315

IUPAC2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
SMILESC/C=C/C1COC(C#Cc2ccc(-c3ccc(F)cc3)nc2)OC1
InChIInChI=1S/C20H18FNO2/c1-2-3-16-13-23-20(24-14-16)11-5-15-4-10-19(22-12-15)17-6-8-18(21)9-7-17/h2-4,6-10,12,16,20H,13-14H2,1H3/b3-2+
InChIKeyWQIMXYAHXZIFNV-NSCUHMNNSA-N
MW323.37 g/mol
LogP3.80
Rot. Bonds2

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

2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine (PubChem CID 19386315) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
PubChem CID19386315
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Name2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
SMILESC/C=C/C1COC(C#Cc2ccc(-c3ccc(F)cc3)nc2)OC1
InChIInChI=1S/C20H18FNO2/c1-2-3-16-13-23-20(24-14-16)11-5-15-4-10-19(22-12-15)17-6-8-18(21)9-7-17/h2-4,6-10,12,16,20H,13-14H2,1H3/b3-2+
InChIKeyWQIMXYAHXZIFNV-NSCUHMNNSA-N
XLogP3.80
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.80
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-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The IUPAC name of 2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine (CID 19386315) is 2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The canonical SMILES for 2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine is C/C=C/C1COC(C#Cc2ccc(-c3ccc(F)cc3)nc2)OC1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The InChIKey is WQIMXYAHXZIFNV-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H18FNO2/c1-2-3-16-13-23-20(24-14-16)11-5-15-4-10-19(22-12-15)17-6-8-18(21)9-7-17/h2-4,6-10,12,16,20H,13-14H2,1H3/b3-2+.
What are the key properties of 2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine has a molecular weight of 323.37 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[2-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine is sourced from PubChem (CID 19386315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).