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

C25H15Cl2F7N2O4 — CID 66556360

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-[1-(trifluoromethyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-azetidine]-1-one (PubChem CID 66556360) has the molecular formula C25H15Cl2F7N2O4 and a molecular weight of 611.30 g/mol. Its IUPAC name is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-[1-(trifluoromethyl)cyclopropanecarbonyl]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'-[1-(trifluoromethyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-azetidine]-1-one
• PubChem CID: 66556360
• Molecular Formula: C25H15Cl2F7N2O4
• Molecular Weight: 611.30 g/mol
• Exact Mass: 610.03
• IUPAC Name: 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-[1-(trifluoromethyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-azetidine]-1-one
• SMILES: O=C1OC2(CN(C(=O)C3(C(F)(F)F)CC3)C2)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21
• InChI: InChI=1S/C25H15Cl2F7N2O4/c26-15-6-12(7-16(27)18(15)28)23(25(32,33)34)8-17(35-40-23)11-1-2-14-13(5-11)19(37)39-22(14)9-36(10-22)20(38)21(3-4-21)24(29,30)31/h1-2,5-7H,3-4,8-10H2
• InChIKey: GMKXOESEOYTJJX-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.30
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'-[1-(trifluoromethyl)cyclopropanecarbonyl]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'-[1-(trifluoromethyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-azetidine]-1-one (CID 66556360) is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-[1-(trifluoromethyl)cyclopropanecarbonyl]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'-[1-(trifluoromethyl)cyclopropanecarbonyl]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'-[1-(trifluoromethyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-azetidine]-1-one is O=C1OC2(CN(C(=O)C3(C(F)(F)F)CC3)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'-[1-(trifluoromethyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-azetidine]-1-one?

The InChIKey is GMKXOESEOYTJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2F7N2O4/c26-15-6-12(7-16(27)18(15)28)23(25(32,33)34)8-17(35-40-23)11-1-2-14-13(5-11)19(37)39-22(14)9-36(10-22)20(38)21(3-4-21)24(29,30)31/h1-2,5-7H,3-4,8-10H2.

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-[1-(trifluoromethyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-azetidine]-1-one has a molecular weight of 611.30 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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'-[1-(trifluoromethyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-azetidine]-1-one is sourced from PubChem (CID 66556360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).