2-cyclopropyl-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]ethanone

C25H20Cl2F4N2O3 — CID 66556695

About 2-cyclopropyl-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]ethanone

2-cyclopropyl-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]ethanone (PubChem CID 66556695) has the molecular formula C25H20Cl2F4N2O3 and a molecular weight of 543.34 g/mol. Its IUPAC name is 2-cyclopropyl-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]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-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]ethanone
• PubChem CID: 66556695
• Molecular Formula: C25H20Cl2F4N2O3
• Molecular Weight: 543.34 g/mol
• Exact Mass: 542.08
• IUPAC Name: 2-cyclopropyl-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]ethanone
• SMILES: O=C(CC1CC1)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
• InChI: InChI=1S/C25H20Cl2F4N2O3/c26-18-7-16(8-19(27)22(18)28)24(25(29,30)31)9-20(32-36-24)14-3-4-17-15(6-14)10-35-23(17)11-33(12-23)21(34)5-13-1-2-13/h3-4,6-8,13H,1-2,5,9-12H2
• InChIKey: YQGNJRMESNQQEB-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.34
LogP ≤ 5	6.08
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 2-cyclopropyl-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]ethanone?

The IUPAC name of 2-cyclopropyl-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]ethanone (CID 66556695) is 2-cyclopropyl-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]ethanone.

What is the SMILES notation for 2-cyclopropyl-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]ethanone?

The canonical SMILES for 2-cyclopropyl-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]ethanone is O=C(CC1CC1)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12.

What is the InChIKey of 2-cyclopropyl-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]ethanone?

The InChIKey is YQGNJRMESNQQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F4N2O3/c26-18-7-16(8-19(27)22(18)28)24(25(29,30)31)9-20(32-36-24)14-3-4-17-15(6-14)10-35-23(17)11-33(12-23)21(34)5-13-1-2-13/h3-4,6-8,13H,1-2,5,9-12H2.

What are the key properties of 2-cyclopropyl-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]ethanone?

2-cyclopropyl-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]ethanone has a molecular weight of 543.34 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-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]ethanone is sourced from PubChem (CID 66556695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).