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

C22H22FNO2 — CID 19386443

IUPAC2-(4-fluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
SMILESCCC/C=C/C1COC(C#Cc2ccc(-c3ccc(F)cc3)nc2)OC1
InChIInChI=1S/C22H22FNO2/c1-2-3-4-5-18-15-25-22(26-16-18)13-7-17-6-12-21(24-14-17)19-8-10-20(23)11-9-19/h4-6,8-12,14,18,22H,2-3,15-16H2,1H3/b5-4+
InChIKeyDZVRUGRGSYTYKH-SNAWJCMRSA-N
MW351.42 g/mol
LogP4.58
Rot. Bonds4

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

2-(4-fluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine (PubChem CID 19386443) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
PubChem CID19386443
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Name2-(4-fluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine
SMILESCCC/C=C/C1COC(C#Cc2ccc(-c3ccc(F)cc3)nc2)OC1
InChIInChI=1S/C22H22FNO2/c1-2-3-4-5-18-15-25-22(26-16-18)13-7-17-6-12-21(24-14-17)19-8-10-20(23)11-9-19/h4-6,8-12,14,18,22H,2-3,15-16H2,1H3/b5-4+
InChIKeyDZVRUGRGSYTYKH-SNAWJCMRSA-N
XLogP4.58
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 54.58
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)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The IUPAC name of 2-(4-fluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine (CID 19386443) is 2-(4-fluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The canonical SMILES for 2-(4-fluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine is CCC/C=C/C1COC(C#Cc2ccc(-c3ccc(F)cc3)nc2)OC1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
The InChIKey is DZVRUGRGSYTYKH-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H22FNO2/c1-2-3-4-5-18-15-25-22(26-16-18)13-7-17-6-12-21(24-14-17)19-8-10-20(23)11-9-19/h4-6,8-12,14,18,22H,2-3,15-16H2,1H3/b5-4+.
What are the key properties of 2-(4-fluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine?
2-(4-fluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine has a molecular weight of 351.42 g/mol, XLogP of 4.58, 4 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)-pent-1-enyl]-1,3-dioxan-2-yl]ethynyl]pyridine is sourced from PubChem (CID 19386443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).