4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid

C22H16Cl2F3NO5 — CID 59405833

About 4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid

4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid (PubChem CID 59405833) has the molecular formula C22H16Cl2F3NO5 and a molecular weight of 502.27 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 59405833
• Molecular Formula: C22H16Cl2F3NO5
• Molecular Weight: 502.27 g/mol
• Exact Mass: 501.04
• IUPAC Name: 4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCn2c(COc3ccccc3OC(F)(F)F)c(Cl)cc(Cl)c2=O)cc1
• InChI: InChI=1S/C22H16Cl2F3NO5/c23-15-11-16(24)20(29)28(10-9-13-5-7-14(8-6-13)21(30)31)17(15)12-32-18-3-1-2-4-19(18)33-22(25,26)27/h1-8,11H,9-10,12H2,(H,30,31)
• InChIKey: RQYKAPDHFRSFQU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.27
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid (CID 59405833) is 4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid is O=C(O)c1ccc(CCn2c(COc3ccccc3OC(F)(F)F)c(Cl)cc(Cl)c2=O)cc1.

What is the InChIKey of 4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid?

The InChIKey is RQYKAPDHFRSFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3NO5/c23-15-11-16(24)20(29)28(10-9-13-5-7-14(8-6-13)21(30)31)17(15)12-32-18-3-1-2-4-19(18)33-22(25,26)27/h1-8,11H,9-10,12H2,(H,30,31).

What are the key properties of 4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid?

4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 502.27 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3,5-dichloro-2-oxo-6-[[2-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 59405833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).