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

C29H29F4N3O3 — CID 10311806

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

2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol (PubChem CID 10311806) has the molecular formula C29H29F4N3O3 and a molecular weight of 543.56 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]-2-methylphenyl]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]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol
• PubChem CID: 10311806
• Molecular Formula: C29H29F4N3O3
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.21
• IUPAC Name: 2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol
• SMILES: Cc1cc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3F)n2)ccc1CCCCc1ccnn1CCO
• InChI: InChI=1S/C29H29F4N3O3/c1-20-16-26(10-7-21(20)4-2-3-5-25-12-13-34-36(25)14-15-37)38-18-24-19-39-28(35-24)11-8-22-6-9-23(17-27(22)30)29(31,32)33/h6-13,16-17,19,37H,2-5,14-15,18H2,1H3/b11-8+
• InChIKey: BIKJFWDFQWTMOR-DHZHZOJOSA-N
• XLogP: 6.64
• TPSA: 73.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	6.64
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]-2-methylphenyl]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]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol (CID 10311806) is 2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]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]-2-methylphenyl]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]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol is Cc1cc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3F)n2)ccc1CCCCc1ccnn1CCO.

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

The InChIKey is BIKJFWDFQWTMOR-DHZHZOJOSA-N. The full InChI is InChI=1S/C29H29F4N3O3/c1-20-16-26(10-7-21(20)4-2-3-5-25-12-13-34-36(25)14-15-37)38-18-24-19-39-28(35-24)11-8-22-6-9-23(17-27(22)30)29(31,32)33/h6-13,16-17,19,37H,2-5,14-15,18H2,1H3/b11-8+.

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]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol?

2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol has a molecular weight of 543.56 g/mol, XLogP of 6.64, 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]-2-methylphenyl]butyl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 10311806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).