3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol

C28H29F3N4O4 — CID 11504847

About 3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol

3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol (PubChem CID 11504847) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is 3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol
• PubChem CID: 11504847
• Molecular Formula: C28H29F3N4O4
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.21
• IUPAC Name: 3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol
• SMILES: OCCCn1nncc1CCCCc1ccc(OCc2coc(/C=C/c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C28H29F3N4O4/c29-28(30,31)39-26-13-8-22(9-14-26)10-15-27-33-23(20-38-27)19-37-25-11-6-21(7-12-25)4-1-2-5-24-18-32-34-35(24)16-3-17-36/h6-15,18,20,36H,1-5,16-17,19H2/b15-10+
• InChIKey: FOHLYDWVLJUVRX-XNTDXEJSSA-N
• XLogP: 5.86
• TPSA: 95.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol?

The IUPAC name of 3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol (CID 11504847) is 3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol.

What is the SMILES notation for 3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol?

The canonical SMILES for 3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol is OCCCn1nncc1CCCCc1ccc(OCc2coc(/C=C/c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol?

The InChIKey is FOHLYDWVLJUVRX-XNTDXEJSSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c29-28(30,31)39-26-13-8-22(9-14-26)10-15-27-33-23(20-38-27)19-37-25-11-6-21(7-12-25)4-1-2-5-24-18-32-34-35(24)16-3-17-36/h6-15,18,20,36H,1-5,16-17,19H2/b15-10+.

What are the key properties of 3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol?

3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol has a molecular weight of 542.56 g/mol, XLogP of 5.86, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 11504847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).