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

C24H14Cl2F6N2O4 — CID 66556364

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2,2-difluorocyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (PubChem CID 66556364) has the molecular formula C24H14Cl2F6N2O4 and a molecular weight of 579.28 g/mol. Its IUPAC name is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2,2-difluorocyclopropanecarbonyl)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'-(2,2-difluorocyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
• PubChem CID: 66556364
• Molecular Formula: C24H14Cl2F6N2O4
• Molecular Weight: 579.28 g/mol
• Exact Mass: 578.02
• IUPAC Name: 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2,2-difluorocyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one
• SMILES: O=C1OC2(CN(C(=O)C3CC3(F)F)C2)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21
• InChI: InChI=1S/C24H14Cl2F6N2O4/c25-15-4-11(5-16(26)18(15)27)22(24(30,31)32)7-17(33-38-22)10-1-2-13-12(3-10)20(36)37-21(13)8-34(9-21)19(35)14-6-23(14,28)29/h1-5,14H,6-9H2
• InChIKey: JLEDTXQPRPOADP-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.28
LogP ≤ 5	5.58
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'-(2,2-difluorocyclopropanecarbonyl)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'-(2,2-difluorocyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one (CID 66556364) is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2,2-difluorocyclopropanecarbonyl)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'-(2,2-difluorocyclopropanecarbonyl)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'-(2,2-difluorocyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is O=C1OC2(CN(C(=O)C3CC3(F)F)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'-(2,2-difluorocyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one?

The InChIKey is JLEDTXQPRPOADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F6N2O4/c25-15-4-11(5-16(26)18(15)27)22(24(30,31)32)7-17(33-38-22)10-1-2-13-12(3-10)20(36)37-21(13)8-34(9-21)19(35)14-6-23(14,28)29/h1-5,14H,6-9H2.

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(2,2-difluorocyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one has a molecular weight of 579.28 g/mol, XLogP of 5.58, 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'-(2,2-difluorocyclopropanecarbonyl)spiro[2-benzofuran-3,3'-azetidine]-1-one is sourced from PubChem (CID 66556364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).