2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid

C20H12ClF5N2O6 — CID 174178572

About 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid

2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid (PubChem CID 174178572) has the molecular formula C20H12ClF5N2O6 and a molecular weight of 506.77 g/mol. Its IUPAC name is 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
• PubChem CID: 174178572
• Molecular Formula: C20H12ClF5N2O6
• Molecular Weight: 506.77 g/mol
• Exact Mass: 506.03
• IUPAC Name: 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
• SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3cc(F)ccc3OCC(=O)O)c(Cl)cc2F)c1=O
• InChI: InChI=1S/C20H12ClF5N2O6/c1-27-16(20(24,25)26)7-17(29)28(19(27)32)12-6-14(10(21)5-11(12)23)34-15-4-9(22)2-3-13(15)33-8-18(30)31/h2-7H,8H2,1H3,(H,30,31)
• InChIKey: NDJMLXQCQIDROR-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 99.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.77
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid (CID 174178572) is 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3cc(F)ccc3OCC(=O)O)c(Cl)cc2F)c1=O.

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

The InChIKey is NDJMLXQCQIDROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF5N2O6/c1-27-16(20(24,25)26)7-17(29)28(19(27)32)12-6-14(10(21)5-11(12)23)34-15-4-9(22)2-3-13(15)33-8-18(30)31/h2-7H,8H2,1H3,(H,30,31).

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

2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid has a molecular weight of 506.77 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 174178572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).