1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one

C24H20Cl2F4N2O3 — CID 66556529

About 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one

1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one (PubChem CID 66556529) has the molecular formula C24H20Cl2F4N2O3 and a molecular weight of 531.33 g/mol. Its IUPAC name is 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one
• PubChem CID: 66556529
• Molecular Formula: C24H20Cl2F4N2O3
• Molecular Weight: 531.33 g/mol
• Exact Mass: 530.08
• IUPAC Name: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one
• SMILES: CC(C)C(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
• InChI: InChI=1S/C24H20Cl2F4N2O3/c1-12(2)21(33)32-10-22(11-32)16-4-3-13(5-14(16)9-34-22)19-8-23(35-31-19,24(28,29)30)15-6-17(25)20(27)18(26)7-15/h3-7,12H,8-11H2,1-2H3
• InChIKey: UMCLDHWJNSMTFI-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.33
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one?

The IUPAC name of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one (CID 66556529) is 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one.

What is the SMILES notation for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one?

The canonical SMILES for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12.

What is the InChIKey of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one?

The InChIKey is UMCLDHWJNSMTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F4N2O3/c1-12(2)21(33)32-10-22(11-32)16-4-3-13(5-14(16)9-34-22)19-8-23(35-31-19,24(28,29)30)15-6-17(25)20(27)18(26)7-15/h3-7,12H,8-11H2,1-2H3.

What are the key properties of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one?

1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one has a molecular weight of 531.33 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylpropan-1-one is sourced from PubChem (CID 66556529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).