prop-2-ynyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate

C24H17BrF4N2O7 — CID 156846062

About prop-2-ynyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate

prop-2-ynyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate (PubChem CID 156846062) has the molecular formula C24H17BrF4N2O7 and a molecular weight of 601.30 g/mol. Its IUPAC name is prop-2-ynyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate.

Molecular Properties

• Compound Name: prop-2-ynyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate
• PubChem CID: 156846062
• Molecular Formula: C24H17BrF4N2O7
• Molecular Weight: 601.30 g/mol
• Exact Mass: 600.02
• IUPAC Name: prop-2-ynyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate
• SMILES: C#CCOC(=O)[C@H](OC)Oc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br
• InChI: InChI=1S/C24H17BrF4N2O7/c1-4-9-36-21(33)22(35-3)38-17-8-6-5-7-16(17)37-18-11-15(14(26)10-13(18)25)31-20(32)12-19(24(27,28)29)30(2)23(31)34/h1,5-8,10-12,22H,9H2,2-3H3/t22-/m1/s1
• InChIKey: RDYRFHXNIIUEHJ-JOCHJYFZSA-N
• XLogP: 3.78
• TPSA: 97.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.30
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-ynyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate (CID 156846062) is prop-2-ynyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate.

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

The canonical SMILES for prop-2-ynyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate is C#CCOC(=O)[C@H](OC)Oc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Br.

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

The InChIKey is RDYRFHXNIIUEHJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H17BrF4N2O7/c1-4-9-36-21(33)22(35-3)38-17-8-6-5-7-16(17)37-18-11-15(14(26)10-13(18)25)31-20(32)12-19(24(27,28)29)30(2)23(31)34/h1,5-8,10-12,22H,9H2,2-3H3/t22-/m1/s1.

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

prop-2-ynyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate has a molecular weight of 601.30 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate is sourced from PubChem (CID 156846062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).