2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid

C24H23F3N2O6 — CID 18981055

About 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid

2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid (PubChem CID 18981055) has the molecular formula C24H23F3N2O6 and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid
• PubChem CID: 18981055
• Molecular Formula: C24H23F3N2O6
• Molecular Weight: 492.45 g/mol
• Exact Mass: 492.15
• IUPAC Name: 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid
• SMILES: CCc1ccc(COc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc2)c(OC(C)C(=O)O)c1
• InChI: InChI=1S/C24H23F3N2O6/c1-4-15-5-6-16(19(11-15)35-14(2)22(31)32)13-34-18-9-7-17(8-10-18)29-21(30)12-20(24(25,26)27)28(3)23(29)33/h5-12,14H,4,13H2,1-3H3,(H,31,32)
• InChIKey: YTIYFXHPNDLKNW-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 99.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.45
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid?

The IUPAC name of 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid (CID 18981055) is 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid.

What is the SMILES notation for 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid?

The canonical SMILES for 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid is CCc1ccc(COc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc2)c(OC(C)C(=O)O)c1.

What is the InChIKey of 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid?

The InChIKey is YTIYFXHPNDLKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O6/c1-4-15-5-6-16(19(11-15)35-14(2)22(31)32)13-34-18-9-7-17(8-10-18)29-21(30)12-20(24(25,26)27)28(3)23(29)33/h5-12,14H,4,13H2,1-3H3,(H,31,32).

What are the key properties of 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid?

2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid has a molecular weight of 492.45 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 18981055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).