2-[5-[4-[4-[[2-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol

C25H26F5N5O3S — CID 72968435

About 2-[5-[4-[4-[[2-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol

2-[5-[4-[4-[[2-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol (PubChem CID 72968435) has the molecular formula C25H26F5N5O3S and a molecular weight of 571.57 g/mol. Its IUPAC name is 2-[5-[4-[4-[[2-[2-[4-(pentafluoro-λ6-sulfanyl)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-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol
• PubChem CID: 72968435
• Molecular Formula: C25H26F5N5O3S
• Molecular Weight: 571.57 g/mol
• Exact Mass: 571.17
• IUPAC Name: 2-[5-[4-[4-[[2-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol
• SMILES: OCCn1nnnc1CCCCc1ccc(OCc2coc(C=Cc3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C25H26F5N5O3S/c26-39(27,28,29,30)23-12-7-20(8-13-23)9-14-25-31-21(18-38-25)17-37-22-10-5-19(6-11-22)3-1-2-4-24-32-33-34-35(24)15-16-36/h5-14,18,36H,1-4,15-17H2
• InChIKey: BBEPCRGNRSBQSO-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 99.09 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	571.57
LogP ≤ 5	6.63
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-[5-[4-[4-[[2-[2-[4-(pentafluoro-λ6-sulfanyl)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-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol (CID 72968435) is 2-[5-[4-[4-[[2-[2-[4-(pentafluoro-λ6-sulfanyl)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-(pentafluoro-λ6-sulfanyl)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-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol is OCCn1nnnc1CCCCc1ccc(OCc2coc(C=Cc3ccc(S(F)(F)(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 2-[5-[4-[4-[[2-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol?

The InChIKey is BBEPCRGNRSBQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N5O3S/c26-39(27,28,29,30)23-12-7-20(8-13-23)9-14-25-31-21(18-38-25)17-37-22-10-5-19(6-11-22)3-1-2-4-24-32-33-34-35(24)15-16-36/h5-14,18,36H,1-4,15-17H2.

What are the key properties of 2-[5-[4-[4-[[2-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol?

2-[5-[4-[4-[[2-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol has a molecular weight of 571.57 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[[2-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol is sourced from PubChem (CID 72968435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).