5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid

C22H18F4N2O5 — CID 67752756

About 5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid

5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid (PubChem CID 67752756) has the molecular formula C22H18F4N2O5 and a molecular weight of 466.39 g/mol. Its IUPAC name is 5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: 5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid
• PubChem CID: 67752756
• Molecular Formula: C22H18F4N2O5
• Molecular Weight: 466.39 g/mol
• Exact Mass: 466.12
• IUPAC Name: 5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid
• SMILES: COC=CC(=O)O.Cc1ccccc1C=C(F)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
• InChI: InChI=1S/C18H12F4N2O2.C4H6O3/c1-11-4-2-3-5-13(11)10-15(19)17-23-16(24-26-17)12-6-8-14(9-7-12)25-18(20,21)22;1-7-3-2-4(5)6/h2-10H,1H3;2-3H,1H3,(H,5,6)
• InChIKey: LFXXXGNDIJVBNM-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.39
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid?

The IUPAC name of 5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid (CID 67752756) is 5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid.

What is the SMILES notation for 5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid?

The canonical SMILES for 5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid is COC=CC(=O)O.Cc1ccccc1C=C(F)c1nc(-c2ccc(OC(F)(F)F)cc2)no1.

What is the InChIKey of 5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid?

The InChIKey is LFXXXGNDIJVBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O2.C4H6O3/c1-11-4-2-3-5-13(11)10-15(19)17-23-16(24-26-17)12-6-8-14(9-7-12)25-18(20,21)22;1-7-3-2-4(5)6/h2-10H,1H3;2-3H,1H3,(H,5,6).

What are the key properties of 5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid?

5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid has a molecular weight of 466.39 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-fluoro-2-(2-methylphenyl)ethenyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-methoxyprop-2-enoic acid is sourced from PubChem (CID 67752756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).