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

C22H14Cl2F4N2O5 — CID 66556197

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxyacetyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (PubChem CID 66556197) has the molecular formula C22H14Cl2F4N2O5 and a molecular weight of 533.26 g/mol. Its IUPAC name is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxyacetyl)spiro[2-benzofuran-3,3'-azetidine]-1-one.

Molecular Properties

• Compound Name: 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxyacetyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
• PubChem CID: 66556197
• Molecular Formula: C22H14Cl2F4N2O5
• Molecular Weight: 533.26 g/mol
• Exact Mass: 532.02
• IUPAC Name: 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxyacetyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
• SMILES: O=C1OC2(CN(C(=O)CO)C2)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21
• InChI: InChI=1S/C22H14Cl2F4N2O5/c23-14-4-11(5-15(24)18(14)25)21(22(26,27)28)6-16(29-35-21)10-1-2-13-12(3-10)19(33)34-20(13)8-30(9-20)17(32)7-31/h1-5,31H,6-9H2
• InChIKey: MDNOUCGZEYBUHL-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.26
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxyacetyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (CID 66556197) is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxyacetyl)spiro[2-benzofuran-3,3'-azetidine]-1-one.

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

The canonical SMILES for 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxyacetyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is O=C1OC2(CN(C(=O)CO)C2)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21.

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

The InChIKey is MDNOUCGZEYBUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F4N2O5/c23-14-4-11(5-15(24)18(14)25)21(22(26,27)28)6-16(29-35-21)10-1-2-13-12(3-10)19(33)34-20(13)8-30(9-20)17(32)7-31/h1-5,31H,6-9H2.

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxyacetyl)spiro[2-benzofuran-3,3'-azetidine]-1-one has a molecular weight of 533.26 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2-hydroxyacetyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is sourced from PubChem (CID 66556197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).