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

C27H27F3N4O4 — CID 11584540

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

2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-2-yl]ethanol (PubChem CID 11584540) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-2-yl]ethanol
• PubChem CID: 11584540
• Molecular Formula: C27H27F3N4O4
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.20
• IUPAC Name: 2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-2-yl]ethanol
• SMILES: OCCn1ncc(CCCCc2ccc(OCc3coc(/C=C/c4ccc(OC(F)(F)F)cc4)n3)cc2)n1
• InChI: InChI=1S/C27H27F3N4O4/c28-27(29,30)38-25-12-7-21(8-13-25)9-14-26-32-23(19-37-26)18-36-24-10-5-20(6-11-24)3-1-2-4-22-17-31-34(33-22)15-16-35/h5-14,17,19,35H,1-4,15-16,18H2/b14-9+
• InChIKey: RMADVQIEZGKSMZ-NTEUORMPSA-N
• XLogP: 5.47
• TPSA: 95.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	5.47
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 2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-2-yl]ethanol?

The IUPAC name of 2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-2-yl]ethanol (CID 11584540) is 2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-2-yl]ethanol.

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

The canonical SMILES for 2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-2-yl]ethanol is OCCn1ncc(CCCCc2ccc(OCc3coc(/C=C/c4ccc(OC(F)(F)F)cc4)n3)cc2)n1.

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

The InChIKey is RMADVQIEZGKSMZ-NTEUORMPSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c28-27(29,30)38-25-12-7-21(8-13-25)9-14-26-32-23(19-37-26)18-36-24-10-5-20(6-11-24)3-1-2-4-22-17-31-34(33-22)15-16-35/h5-14,17,19,35H,1-4,15-16,18H2/b14-9+.

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

2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-2-yl]ethanol has a molecular weight of 528.53 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-2-yl]ethanol is sourced from PubChem (CID 11584540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).