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

C27H21ClF3NO5 — CID 4210423

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

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 4210423) has the molecular formula C27H21ClF3NO5 and a molecular weight of 531.91 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
• PubChem CID: 4210423
• Molecular Formula: C27H21ClF3NO5
• Molecular Weight: 531.91 g/mol
• Exact Mass: 531.11
• IUPAC Name: [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
• SMILES: CCOCc1c(C(=O)OC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)oc2ccccc12
• InChI: InChI=1S/C27H21ClF3NO5/c1-2-35-15-19-18-10-6-7-11-22(18)36-24(19)26(34)37-23(16-8-4-3-5-9-16)25(33)32-17-12-13-21(28)20(14-17)27(29,30)31/h3-14,23H,2,15H2,1H3,(H,32,33)
• InChIKey: DTCAJYGJBNYEMX-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.91
LogP ≤ 5	7.18
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-(ethoxymethyl)-1-benzofuran-2-carboxylate?

The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate (CID 4210423) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate.

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

The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate is CCOCc1c(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-(ethoxymethyl)-1-benzofuran-2-carboxylate?

The InChIKey is DTCAJYGJBNYEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3NO5/c1-2-35-15-19-18-10-6-7-11-22(18)36-24(19)26(34)37-23(16-8-4-3-5-9-16)25(33)32-17-12-13-21(28)20(14-17)27(29,30)31/h3-14,23H,2,15H2,1H3,(H,32,33).

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

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 531.91 g/mol, XLogP of 7.18, 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-(ethoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4210423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).