[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

C28H23ClF3NO5 — CID 3883295

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 3883295) has the molecular formula C28H23ClF3NO5 and a molecular weight of 545.94 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
• PubChem CID: 3883295
• Molecular Formula: C28H23ClF3NO5
• Molecular Weight: 545.94 g/mol
• Exact Mass: 545.12
• IUPAC Name: [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate
• SMILES: CC(C)OCc1c(C(=O)OC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)oc2ccccc12
• InChI: InChI=1S/C28H23ClF3NO5/c1-16(2)36-15-20-19-10-6-7-11-23(19)37-25(20)27(35)38-24(17-8-4-3-5-9-17)26(34)33-18-12-13-22(29)21(14-18)28(30,31)32/h3-14,16,24H,15H2,1-2H3,(H,33,34)
• InChIKey: JKOKPYUINXLSCP-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.94
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?

The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate (CID 3883295) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is CC(C)OCc1c(C(=O)OC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)oc2ccccc12.

What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?

The InChIKey is JKOKPYUINXLSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO5/c1-16(2)36-15-20-19-10-6-7-11-23(19)37-25(20)27(35)38-24(17-8-4-3-5-9-17)26(34)33-18-12-13-22(29)21(14-18)28(30,31)32/h3-14,16,24H,15H2,1-2H3,(H,33,34).

What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate?

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 545.94 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(propan-2-yloxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 3883295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).