3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate

C42H40Cl2F2N4O10 — CID 161217038

IUPAC3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate
SMILESCC.COC(=O)C(C)Oc1ccccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl.Cc1cc(=O)n(-c2cc(Oc3ccccc3O)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C22H20ClFN2O6.C18H14ClFN2O4.C2H6/c1-12-9-20(27)26(22(29)25(12)3)16-11-19(14(23)10-15(16)24)32-18-8-6-5-7-17(18)31-13(2)21(28)30-4;1-10-7-17(24)22(18(25)21(10)2)13-9-16(11(19)8-12(13)20)26-15-6-4-3-5-14(15)23;1-2/h5-11,13H,1-4H3;3-9,23H,1-2H3;1-2H3
InChIKeyUWZUASXFNZUISD-UHFFFAOYSA-N
MW869.70 g/mol
LogP7.53
Rot. Bonds9

About 3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate

3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate (PubChem CID 161217038) has the molecular formula C42H40Cl2F2N4O10 and a molecular weight of 869.70 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate
PubChem CID161217038
Molecular FormulaC42H40Cl2F2N4O10
Molecular Weight869.70 g/mol
Exact Mass868.21
IUPAC Name3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate
SMILESCC.COC(=O)C(C)Oc1ccccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl.Cc1cc(=O)n(-c2cc(Oc3ccccc3O)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C22H20ClFN2O6.C18H14ClFN2O4.C2H6/c1-12-9-20(27)26(22(29)25(12)3)16-11-19(14(23)10-15(16)24)32-18-8-6-5-7-17(18)31-13(2)21(28)30-4;1-10-7-17(24)22(18(25)21(10)2)13-9-16(11(19)8-12(13)20)26-15-6-4-3-5-14(15)23;1-2/h5-11,13H,1-4H3;3-9,23H,1-2H3;1-2H3
InChIKeyUWZUASXFNZUISD-UHFFFAOYSA-N
XLogP7.53
TPSA162.22 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.70
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate with MolForge

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Related Compounds

3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione
CID 159585740
methyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
CID 18759673
methyl (2R)-2-[[4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-5-methyl-1H-pyrazol-3-yl]oxy]propanoate
CID 22982526
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]propanoate
CID 139895627
3-[4-chloro-2-fluoro-5-[[2-(2-methylprop-2-enoxy)-3-pyridinyl]oxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione
CID 134221236
ethyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
CID 18759635
(2S)-3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl]-2-(methylamino)propanoic acid
CID 87970304
3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane
CID 90890748
benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate
CID 23042374
2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
CID 15906750
methyl (2S)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate
CID 156846090
methyl (2R)-2-[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]-2-methoxyacetate
CID 156846099

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate?
The IUPAC name of 3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate (CID 161217038) is 3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate is CC.COC(=O)C(C)Oc1ccccc1Oc1cc(-n2c(=O)cc(C)n(C)c2=O)c(F)cc1Cl.Cc1cc(=O)n(-c2cc(Oc3ccccc3O)c(Cl)cc2F)c(=O)n1C.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate?
The InChIKey is UWZUASXFNZUISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O6.C18H14ClFN2O4.C2H6/c1-12-9-20(27)26(22(29)25(12)3)16-11-19(14(23)10-15(16)24)32-18-8-6-5-7-17(18)31-13(2)21(28)30-4;1-10-7-17(24)22(18(25)21(10)2)13-9-16(11(19)8-12(13)20)26-15-6-4-3-5-14(15)23;1-2/h5-11,13H,1-4H3;3-9,23H,1-2H3;1-2H3.
What are the key properties of 3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate?
3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate has a molecular weight of 869.70 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-(2-hydroxyphenoxy)phenyl]-1,6-dimethylpyrimidine-2,4-dione;ethane;methyl 2-[2-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenoxy]phenoxy]propanoate is sourced from PubChem (CID 161217038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).