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

C25H21ClF4N2O6 — CID 171512638

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

cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate (PubChem CID 171512638) has the molecular formula C25H21ClF4N2O6 and a molecular weight of 556.90 g/mol. Its IUPAC name is cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate.

Molecular Properties

• Compound Name: cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
• PubChem CID: 171512638
• Molecular Formula: C25H21ClF4N2O6
• Molecular Weight: 556.90 g/mol
• Exact Mass: 556.10
• IUPAC Name: cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
• SMILES: Cn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccccc3OCC(=O)OCC3CCC3)c(Cl)cc2F)c1=O
• InChI: InChI=1S/C25H21ClF4N2O6/c1-31-21(25(28,29)30)11-22(33)32(24(31)35)17-10-20(15(26)9-16(17)27)38-19-8-3-2-7-18(19)36-13-23(34)37-12-14-5-4-6-14/h2-3,7-11,14H,4-6,12-13H2,1H3
• InChIKey: RXHRHKISLHAYAE-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 88.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.90
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate (CID 171512638) is cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate.

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

The canonical SMILES for cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3ccccc3OCC(=O)OCC3CCC3)c(Cl)cc2F)c1=O.

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

The InChIKey is RXHRHKISLHAYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N2O6/c1-31-21(25(28,29)30)11-22(33)32(24(31)35)17-10-20(15(26)9-16(17)27)38-19-8-3-2-7-18(19)36-13-23(34)37-12-14-5-4-6-14/h2-3,7-11,14H,4-6,12-13H2,1H3.

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

cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate has a molecular weight of 556.90 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate is sourced from PubChem (CID 171512638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).