2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethanol

C28H27F4N3O3 — CID 10128652

About 2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethanol

2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethanol (PubChem CID 10128652) has the molecular formula C28H27F4N3O3 and a molecular weight of 529.53 g/mol. Its IUPAC name is 2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethanol
• PubChem CID: 10128652
• Molecular Formula: C28H27F4N3O3
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethanol
• SMILES: OCCn1nccc1CCCCc1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3F)n2)cc1
• InChI: InChI=1S/C28H27F4N3O3/c29-26-17-22(28(30,31)32)9-7-21(26)8-12-27-34-23(19-38-27)18-37-25-10-5-20(6-11-25)3-1-2-4-24-13-14-33-35(24)15-16-36/h5-14,17,19,36H,1-4,15-16,18H2/b12-8+
• InChIKey: BOOOYWTWQVCMEG-XYOKQWHBSA-N
• XLogP: 6.34
• TPSA: 73.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethanol?

The IUPAC name of 2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethanol (CID 10128652) is 2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethanol.

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

The canonical SMILES for 2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethanol is OCCn1nccc1CCCCc1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3F)n2)cc1.

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

The InChIKey is BOOOYWTWQVCMEG-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H27F4N3O3/c29-26-17-22(28(30,31)32)9-7-21(26)8-12-27-34-23(19-38-27)18-37-25-10-5-20(6-11-25)3-1-2-4-24-13-14-33-35(24)15-16-36/h5-14,17,19,36H,1-4,15-16,18H2/b12-8+.

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

2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethanol has a molecular weight of 529.53 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 10128652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).