4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

C28H25F3N2O2 — CID 139970287

About 4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 139970287) has the molecular formula C28H25F3N2O2 and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
• PubChem CID: 139970287
• Molecular Formula: C28H25F3N2O2
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.19
• IUPAC Name: 4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
• SMILES: FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCc4ccccn4)cc3)co2)cc1
• InChI: InChI=1S/C28H25F3N2O2/c29-28(30,31)23-13-8-22(9-14-23)12-17-27-33-25(20-35-27)19-34-26-15-10-21(11-16-26)5-1-2-6-24-7-3-4-18-32-24/h3-4,7-18,20H,1-2,5-6,19H2/b17-12+
• InChIKey: AJVPPVCXPUIDGX-SFQUDFHCSA-N
• XLogP: 7.40
• TPSA: 48.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?

The IUPAC name of 4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (CID 139970287) is 4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.

What is the SMILES notation for 4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?

The canonical SMILES for 4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCc4ccccn4)cc3)co2)cc1.

What is the InChIKey of 4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?

The InChIKey is AJVPPVCXPUIDGX-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H25F3N2O2/c29-28(30,31)23-13-8-22(9-14-23)12-17-27-33-25(20-35-27)19-34-26-15-10-21(11-16-26)5-1-2-6-24-7-3-4-18-32-24/h3-4,7-18,20H,1-2,5-6,19H2/b17-12+.

What are the key properties of 4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?

4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 478.51 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 139970287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).