2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

C23H22FN5O2 — CID 175061576

IUPAC2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESFc1ncccc1C=Cc1nc(COc2ccc(CCCCn3ccnn3)cc2)co1
InChIInChI=1S/C23H22FN5O2/c24-23-19(5-3-12-25-23)8-11-22-27-20(17-31-22)16-30-21-9-6-18(7-10-21)4-1-2-14-29-15-13-26-28-29/h3,5-13,15,17H,1-2,4,14,16H2
InChIKeyIEAHGLPWXYBMBB-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.57
Rot. Bonds10

About 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 175061576) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
PubChem CID175061576
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESFc1ncccc1C=Cc1nc(COc2ccc(CCCCn3ccnn3)cc2)co1
InChIInChI=1S/C23H22FN5O2/c24-23-19(5-3-12-25-23)8-11-22-27-20(17-31-22)16-30-21-9-6-18(7-10-21)4-1-2-14-29-15-13-26-28-29/h3,5-13,15,17H,1-2,4,14,16H2
InChIKeyIEAHGLPWXYBMBB-UHFFFAOYSA-N
XLogP4.57
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (CID 175061576) is 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is Fc1ncccc1C=Cc1nc(COc2ccc(CCCCn3ccnn3)cc2)co1.
What is the InChIKey of 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is IEAHGLPWXYBMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-23-19(5-3-12-25-23)8-11-22-27-20(17-31-22)16-30-21-9-6-18(7-10-21)4-1-2-14-29-15-13-26-28-29/h3,5-13,15,17H,1-2,4,14,16H2.
What are the key properties of 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 419.46 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 175061576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).