4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

C27H24F3N3O2 — CID 139970300

About 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole

4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 139970300) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
• PubChem CID: 139970300
• Molecular Formula: C27H24F3N3O2
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.18
• IUPAC Name: 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
• SMILES: FC(F)(F)c1ccc(/C=C/c2nc(CCc3ccc(OCCCc4cncnc4)cc3)co2)cc1
• InChI: InChI=1S/C27H24F3N3O2/c28-27(29,30)23-9-3-20(4-10-23)8-14-26-33-24(18-35-26)11-5-21-6-12-25(13-7-21)34-15-1-2-22-16-31-19-32-17-22/h3-4,6-10,12-14,16-19H,1-2,5,11,15H2/b14-8+
• InChIKey: TUBJWQUVTFLABT-RIYZIHGNSA-N
• XLogP: 6.45
• TPSA: 61.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?

The IUPAC name of 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (CID 139970300) is 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.

What is the SMILES notation for 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?

The canonical SMILES for 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is FC(F)(F)c1ccc(/C=C/c2nc(CCc3ccc(OCCCc4cncnc4)cc3)co2)cc1.

What is the InChIKey of 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?

The InChIKey is TUBJWQUVTFLABT-RIYZIHGNSA-N. The full InChI is InChI=1S/C27H24F3N3O2/c28-27(29,30)23-9-3-20(4-10-23)8-14-26-33-24(18-35-26)11-5-21-6-12-25(13-7-21)34-15-1-2-22-16-31-19-32-17-22/h3-4,6-10,12-14,16-19H,1-2,5,11,15H2/b14-8+.

What are the key properties of 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?

4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 479.50 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(3-pyrimidin-5-ylpropoxy)phenyl]ethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 139970300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).