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

C16H13ClF4N2O5 — CID 12056938

IUPACmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClF4N2O5/c1-7(14(25)27-3)28-11-5-10(9(18)4-8(11)17)23-13(24)6-12(16(19,20)21)22(2)15(23)26/h4-7H,1-3H3
InChIKeyXYTQOAVYAOWLIL-UHFFFAOYSA-N
MW424.73 g/mol
LogP2.29
Rot. Bonds4

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

methyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate (PubChem CID 12056938) has the molecular formula C16H13ClF4N2O5 and a molecular weight of 424.73 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
PubChem CID12056938
Molecular FormulaC16H13ClF4N2O5
Molecular Weight424.73 g/mol
Exact Mass424.04
IUPAC Namemethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H13ClF4N2O5/c1-7(14(25)27-3)28-11-5-10(9(18)4-8(11)17)23-13(24)6-12(16(19,20)21)22(2)15(23)26/h4-7H,1-3H3
InChIKeyXYTQOAVYAOWLIL-UHFFFAOYSA-N
XLogP2.29
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.73
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate?
The IUPAC name of methyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate (CID 12056938) is methyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate?
The canonical SMILES for methyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate is COC(=O)C(C)Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate?
The InChIKey is XYTQOAVYAOWLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4N2O5/c1-7(14(25)27-3)28-11-5-10(9(18)4-8(11)17)23-13(24)6-12(16(19,20)21)22(2)15(23)26/h4-7H,1-3H3.
What are the key properties of methyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate?
methyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate has a molecular weight of 424.73 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate is sourced from PubChem (CID 12056938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).