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

C27H24F3N5O3 — CID 11598892

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

2-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetonitrile (PubChem CID 11598892) has the molecular formula C27H24F3N5O3 and a molecular weight of 523.52 g/mol. Its IUPAC name is 2-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetonitrile
• PubChem CID: 11598892
• Molecular Formula: C27H24F3N5O3
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.18
• IUPAC Name: 2-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetonitrile
• SMILES: N#CCn1nncc1CCCCc1ccc(OCc2coc(/C=C/c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C27H24F3N5O3/c28-27(29,30)38-25-12-7-21(8-13-25)9-14-26-33-22(19-37-26)18-36-24-10-5-20(6-11-24)3-1-2-4-23-17-32-34-35(23)16-15-31/h5-14,17,19H,1-4,16,18H2/b14-9+
• InChIKey: BAGWIYGFHHNWAE-NTEUORMPSA-N
• XLogP: 6.00
• TPSA: 98.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
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 2-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetonitrile?

The IUPAC name of 2-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetonitrile (CID 11598892) is 2-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetonitrile.

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

The canonical SMILES for 2-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetonitrile is N#CCn1nncc1CCCCc1ccc(OCc2coc(/C=C/c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is BAGWIYGFHHNWAE-NTEUORMPSA-N. The full InChI is InChI=1S/C27H24F3N5O3/c28-27(29,30)38-25-12-7-21(8-13-25)9-14-26-33-22(19-37-26)18-36-24-10-5-20(6-11-24)3-1-2-4-23-17-32-34-35(23)16-15-31/h5-14,17,19H,1-4,16,18H2/b14-9+.

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

2-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetonitrile has a molecular weight of 523.52 g/mol, XLogP of 6.00, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetonitrile is sourced from PubChem (CID 11598892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).