2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole

C24H21F4N5O2 — CID 155093404

About 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole

2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 155093404) has the molecular formula C24H21F4N5O2 and a molecular weight of 487.46 g/mol. Its IUPAC name is 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
• PubChem CID: 155093404
• Molecular Formula: C24H21F4N5O2
• Molecular Weight: 487.46 g/mol
• Exact Mass: 487.16
• IUPAC Name: 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
• SMILES: Fc1cc(C(F)(F)F)ccc1C=Cc1nc(COc2ccc(CCCCn3ncnn3)cc2)co1
• InChI: InChI=1S/C24H21F4N5O2/c25-22-13-19(24(26,27)28)8-6-18(22)7-11-23-31-20(15-35-23)14-34-21-9-4-17(5-10-21)3-1-2-12-33-30-16-29-32-33/h4-11,13,15-16H,1-3,12,14H2
• InChIKey: FNYYKMUIWGYYLO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 78.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole?

The IUPAC name of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole (CID 155093404) is 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole.

What is the SMILES notation for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole?

The canonical SMILES for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole is Fc1cc(C(F)(F)F)ccc1C=Cc1nc(COc2ccc(CCCCn3ncnn3)cc2)co1.

What is the InChIKey of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole?

The InChIKey is FNYYKMUIWGYYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O2/c25-22-13-19(24(26,27)28)8-6-18(22)7-11-23-31-20(15-35-23)14-34-21-9-4-17(5-10-21)3-1-2-12-33-30-16-29-32-33/h4-11,13,15-16H,1-3,12,14H2.

What are the key properties of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole?

2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 487.46 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 155093404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).