2-[5-[4-[4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol

C26H26F3N5O4 — CID 69343029

About 2-[5-[4-[4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol

2-[5-[4-[4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol (PubChem CID 69343029) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[5-[4-[4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[5-[4-[4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol
• PubChem CID: 69343029
• Molecular Formula: C26H26F3N5O4
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[5-[4-[4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol
• SMILES: OCCn1nnnc1CCCCc1ccc(OCc2coc(C=Cc3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C26H26F3N5O4/c27-26(28,29)38-23-12-7-20(8-13-23)9-14-25-30-21(18-37-25)17-36-22-10-5-19(6-11-22)3-1-2-4-24-31-32-33-34(24)15-16-35/h5-14,18,35H,1-4,15-17H2
• InChIKey: XSYYDOVBPXGSML-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 108.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[5-[4-[4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol (CID 69343029) is 2-[5-[4-[4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol.

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

The canonical SMILES for 2-[5-[4-[4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol is OCCn1nnnc1CCCCc1ccc(OCc2coc(C=Cc3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is XSYYDOVBPXGSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c27-26(28,29)38-23-12-7-20(8-13-23)9-14-25-30-21(18-37-25)17-36-22-10-5-19(6-11-22)3-1-2-4-24-31-32-33-34(24)15-16-35/h5-14,18,35H,1-4,15-17H2.

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

2-[5-[4-[4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol has a molecular weight of 529.52 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol is sourced from PubChem (CID 69343029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).