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

C23H16Cl2F4N2O4 — CID 66555512

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-propanoylspiro[2-benzofuran-3,3'-azetidine]-1-one (PubChem CID 66555512) has the molecular formula C23H16Cl2F4N2O4 and a molecular weight of 531.29 g/mol. Its IUPAC name is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-propanoylspiro[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'-propanoylspiro[2-benzofuran-3,3'-azetidine]-1-one
• PubChem CID: 66555512
• Molecular Formula: C23H16Cl2F4N2O4
• Molecular Weight: 531.29 g/mol
• Exact Mass: 530.04
• IUPAC Name: 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-propanoylspiro[2-benzofuran-3,3'-azetidine]-1-one
• SMILES: CCC(=O)N1CC2(C1)OC(=O)c1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
• InChI: InChI=1S/C23H16Cl2F4N2O4/c1-2-18(32)31-9-21(10-31)14-4-3-11(5-13(14)20(33)34-21)17-8-22(35-30-17,23(27,28)29)12-6-15(24)19(26)16(25)7-12/h3-7H,2,8-10H2,1H3
• InChIKey: BCXBSJRMQVGEAE-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.29
LogP ≤ 5	5.33
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'-propanoylspiro[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'-propanoylspiro[2-benzofuran-3,3'-azetidine]-1-one (CID 66555512) is 6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-propanoylspiro[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'-propanoylspiro[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'-propanoylspiro[2-benzofuran-3,3'-azetidine]-1-one is CCC(=O)N1CC2(C1)OC(=O)c1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12.

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

The InChIKey is BCXBSJRMQVGEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F4N2O4/c1-2-18(32)31-9-21(10-31)14-4-3-11(5-13(14)20(33)34-21)17-8-22(35-30-17,23(27,28)29)12-6-15(24)19(26)16(25)7-12/h3-7H,2,8-10H2,1H3.

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

6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-propanoylspiro[2-benzofuran-3,3'-azetidine]-1-one has a molecular weight of 531.29 g/mol, XLogP of 5.33, 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'-propanoylspiro[2-benzofuran-3,3'-azetidine]-1-one is sourced from PubChem (CID 66555512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).