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

C22H17ClF4N2O6 — CID 155160577

IUPACmethyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(-n2c(=O)c(C)c(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C22H17ClF4N2O6/c1-11-19(22(25,26)27)28(2)21(32)29(20(11)31)14-9-17(12(23)8-13(14)24)35-16-7-5-4-6-15(16)34-10-18(30)33-3/h4-9H,10H2,1-3H3
InChIKeyLOEGECNUQHMDLN-UHFFFAOYSA-N
MW516.83 g/mol
LogP4.00
Rot. Bonds6

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

methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate (PubChem CID 155160577) has the molecular formula C22H17ClF4N2O6 and a molecular weight of 516.83 g/mol. Its IUPAC name is methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate
PubChem CID155160577
Molecular FormulaC22H17ClF4N2O6
Molecular Weight516.83 g/mol
Exact Mass516.07
IUPAC Namemethyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(-n2c(=O)c(C)c(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C22H17ClF4N2O6/c1-11-19(22(25,26)27)28(2)21(32)29(20(11)31)14-9-17(12(23)8-13(14)24)35-16-7-5-4-6-15(16)34-10-18(30)33-3/h4-9H,10H2,1-3H3
InChIKeyLOEGECNUQHMDLN-UHFFFAOYSA-N
XLogP4.00
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.83
LogP ≤ 54.00
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-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate?
The IUPAC name of methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate (CID 155160577) is methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate is COC(=O)COc1ccccc1Oc1cc(-n2c(=O)c(C)c(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate?
The InChIKey is LOEGECNUQHMDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N2O6/c1-11-19(22(25,26)27)28(2)21(32)29(20(11)31)14-9-17(12(23)8-13(14)24)35-16-7-5-4-6-15(16)34-10-18(30)33-3/h4-9H,10H2,1-3H3.
What are the key properties of methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate?
methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate has a molecular weight of 516.83 g/mol, XLogP of 4.00, 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-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate is sourced from PubChem (CID 155160577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).