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

C27H25F3N4O5 — CID 11599403

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

2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetic acid (PubChem CID 11599403) has the molecular formula C27H25F3N4O5 and a molecular weight of 542.51 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-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetic acid
• PubChem CID: 11599403
• Molecular Formula: C27H25F3N4O5
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.18
• IUPAC Name: 2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetic acid
• SMILES: O=C(O)Cn1cc(CCCCc2ccc(OCc3coc(/C=C/c4ccc(OC(F)(F)F)cc4)n3)cc2)nn1
• InChI: InChI=1S/C27H25F3N4O5/c28-27(29,30)39-24-12-7-20(8-13-24)9-14-25-31-22(18-38-25)17-37-23-10-5-19(6-11-23)3-1-2-4-21-15-34(33-32-21)16-26(35)36/h5-15,18H,1-4,16-17H2,(H,35,36)/b14-9+
• InChIKey: TUOQLZKWVHUGOG-NTEUORMPSA-N
• XLogP: 5.56
• TPSA: 112.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	5.56
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-1-yl]acetic acid?

The IUPAC name of 2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetic acid (CID 11599403) is 2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetic acid.

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-1-yl]acetic acid?

The canonical SMILES for 2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CCCCc2ccc(OCc3coc(/C=C/c4ccc(OC(F)(F)F)cc4)n3)cc2)nn1.

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-1-yl]acetic acid?

The InChIKey is TUOQLZKWVHUGOG-NTEUORMPSA-N. The full InChI is InChI=1S/C27H25F3N4O5/c28-27(29,30)39-24-12-7-20(8-13-24)9-14-25-31-22(18-38-25)17-37-23-10-5-19(6-11-23)3-1-2-4-21-15-34(33-32-21)16-26(35)36/h5-15,18H,1-4,16-17H2,(H,35,36)/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-1-yl]acetic acid?

2-[4-[4-[4-[[2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-1-yl]acetic acid has a molecular weight of 542.51 g/mol, XLogP of 5.56, 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-1-yl]acetic acid is sourced from PubChem (CID 11599403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).