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

C17H14BrClF4N2O5 — CID 11785664

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

methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate (PubChem CID 11785664) has the molecular formula C17H14BrClF4N2O5 and a molecular weight of 517.66 g/mol. Its IUPAC name is methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate.

Molecular Properties

• Compound Name: methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate
• PubChem CID: 11785664
• Molecular Formula: C17H14BrClF4N2O5
• Molecular Weight: 517.66 g/mol
• Exact Mass: 515.97
• IUPAC Name: methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate
• SMILES: COC(=O)C(CCBr)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
• InChI: InChI=1S/C17H14BrClF4N2O5/c1-24-13(17(21,22)23)7-14(26)25(16(24)28)10-6-12(8(19)5-9(10)20)30-11(3-4-18)15(27)29-2/h5-7,11H,3-4H2,1-2H3
• InChIKey: BOHQVHJRWQCBJP-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 79.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate (CID 11785664) is methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate.

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

The canonical SMILES for methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate is COC(=O)C(CCBr)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.

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

The InChIKey is BOHQVHJRWQCBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClF4N2O5/c1-24-13(17(21,22)23)7-14(26)25(16(24)28)10-6-12(8(19)5-9(10)20)30-11(3-4-18)15(27)29-2/h5-7,11H,3-4H2,1-2H3.

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

methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate has a molecular weight of 517.66 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-bromo-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]butanoate is sourced from PubChem (CID 11785664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).