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

C21H15ClF4N2O6 — CID 11607621

IUPACmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C21H15ClF4N2O6/c1-27-17(21(24,25)26)9-18(29)28(20(27)31)13-8-16(11(22)7-12(13)23)34-15-6-4-3-5-14(15)33-10-19(30)32-2/h3-9H,10H2,1-2H3
InChIKeyJPRDNZUXJBICDR-UHFFFAOYSA-N
MW502.80 g/mol
LogP3.69
Rot. Bonds6

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

methyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate (PubChem CID 11607621) has the molecular formula C21H15ClF4N2O6 and a molecular weight of 502.80 g/mol. Its IUPAC name is methyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
PubChem CID11607621
Molecular FormulaC21H15ClF4N2O6
Molecular Weight502.80 g/mol
Exact Mass502.06
IUPAC Namemethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C21H15ClF4N2O6/c1-27-17(21(24,25)26)9-18(29)28(20(27)31)13-8-16(11(22)7-12(13)23)34-15-6-4-3-5-14(15)33-10-19(30)32-2/h3-9H,10H2,1-2H3
InChIKeyJPRDNZUXJBICDR-UHFFFAOYSA-N
XLogP3.69
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.80
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate (CID 11607621) is methyl 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 methyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate is COC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate?
The InChIKey is JPRDNZUXJBICDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N2O6/c1-27-17(21(24,25)26)9-18(29)28(20(27)31)13-8-16(11(22)7-12(13)23)34-15-6-4-3-5-14(15)33-10-19(30)32-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate?
methyl 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 502.80 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 11607621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).