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

C22H16Cl2F3NO4 — CID 59405987

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

4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethyl)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid (PubChem CID 59405987) has the molecular formula C22H16Cl2F3NO4 and a molecular weight of 486.27 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethyl)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethyl)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 59405987
• Molecular Formula: C22H16Cl2F3NO4
• Molecular Weight: 486.27 g/mol
• Exact Mass: 485.04
• IUPAC Name: 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethyl)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCn2c(COc3cccc(C(F)(F)F)c3)c(Cl)cc(Cl)c2=O)cc1
• InChI: InChI=1S/C22H16Cl2F3NO4/c23-17-11-18(24)20(29)28(9-8-13-4-6-14(7-5-13)21(30)31)19(17)12-32-16-3-1-2-15(10-16)22(25,26)27/h1-7,10-11H,8-9,12H2,(H,30,31)
• InChIKey: SOZAUQKKGFSILN-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.27
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethyl)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid (CID 59405987) is 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethyl)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid.

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

The canonical SMILES for 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethyl)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid is O=C(O)c1ccc(CCn2c(COc3cccc(C(F)(F)F)c3)c(Cl)cc(Cl)c2=O)cc1.

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

The InChIKey is SOZAUQKKGFSILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3NO4/c23-17-11-18(24)20(29)28(9-8-13-4-6-14(7-5-13)21(30)31)19(17)12-32-16-3-1-2-15(10-16)22(25,26)27/h1-7,10-11H,8-9,12H2,(H,30,31).

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

4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethyl)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 486.27 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethyl)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 59405987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).