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

C24H20Cl2F3NO6 — CID 59405924

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

4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]-2-ethoxybenzoic acid (PubChem CID 59405924) has the molecular formula C24H20Cl2F3NO6 and a molecular weight of 546.33 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]-2-ethoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]-2-ethoxybenzoic acid
• PubChem CID: 59405924
• Molecular Formula: C24H20Cl2F3NO6
• Molecular Weight: 546.33 g/mol
• Exact Mass: 545.06
• IUPAC Name: 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]-2-ethoxybenzoic acid
• SMILES: CCOc1cc(CCn2c(COc3cccc(OC(F)(F)F)c3)c(Cl)cc(Cl)c2=O)ccc1C(=O)O
• InChI: InChI=1S/C24H20Cl2F3NO6/c1-2-34-21-10-14(6-7-17(21)23(32)33)8-9-30-20(18(25)12-19(26)22(30)31)13-35-15-4-3-5-16(11-15)36-24(27,28)29/h3-7,10-12H,2,8-9,13H2,1H3,(H,32,33)
• InChIKey: XAGDDPKLYSNQTI-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.33
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]-2-ethoxybenzoic acid (CID 59405924) is 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]-2-ethoxybenzoic acid.

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

The canonical SMILES for 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]-2-ethoxybenzoic acid is CCOc1cc(CCn2c(COc3cccc(OC(F)(F)F)c3)c(Cl)cc(Cl)c2=O)ccc1C(=O)O.

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

The InChIKey is XAGDDPKLYSNQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F3NO6/c1-2-34-21-10-14(6-7-17(21)23(32)33)8-9-30-20(18(25)12-19(26)22(30)31)13-35-15-4-3-5-16(11-15)36-24(27,28)29/h3-7,10-12H,2,8-9,13H2,1H3,(H,32,33).

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

4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]-2-ethoxybenzoic acid has a molecular weight of 546.33 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3,5-dichloro-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]-2-ethoxybenzoic acid is sourced from PubChem (CID 59405924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).