methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate

C54H45Cl3F6N4O17 — CID 91548187

IUPACmethyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C)[nH]c2=O)c(F)cc1Cl.COC(=O)COc1ccccc1Oc1cc(N)c(F)cc1Cl.COC(=O)COc1ccccc1Oc1cc(NC(=O)CC(O)(O)C(F)(F)F)c(F)cc1Cl
InChIInChI=1S/C20H16ClFN2O6.C19H16ClF4NO7.C15H13ClFNO4/c1-11-7-18(25)24(20(27)23-11)14-9-17(12(21)8-13(14)22)30-16-6-4-3-5-15(16)29-10-19(26)28-2;1-30-17(27)9-31-13-4-2-3-5-14(13)32-15-7-12(11(21)6-10(15)20)25-16(26)8-18(28,29)19(22,23)24;1-20-15(19)8-21-12-4-2-3-5-13(12)22-14-7-11(18)10(17)6-9(14)16/h3-9H,10H2,1-2H3,(H,23,27);2-7,28-29H,8-9H2,1H3,(H,25,26);2-7H,8,18H2,1H3
InChIKeyJETXCECAIKBELB-UHFFFAOYSA-N
MW1242.31 g/mol
LogP9.77
Rot. Bonds19

About methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate

methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate (PubChem CID 91548187) has the molecular formula C54H45Cl3F6N4O17 and a molecular weight of 1242.31 g/mol. Its IUPAC name is methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate
PubChem CID91548187
Molecular FormulaC54H45Cl3F6N4O17
Molecular Weight1242.31 g/mol
Exact Mass1240.17
IUPAC Namemethyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate
SMILESCOC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C)[nH]c2=O)c(F)cc1Cl.COC(=O)COc1ccccc1Oc1cc(N)c(F)cc1Cl.COC(=O)COc1ccccc1Oc1cc(NC(=O)CC(O)(O)C(F)(F)F)c(F)cc1Cl
InChIInChI=1S/C20H16ClFN2O6.C19H16ClF4NO7.C15H13ClFNO4/c1-11-7-18(25)24(20(27)23-11)14-9-17(12(21)8-13(14)22)30-16-6-4-3-5-15(16)29-10-19(26)28-2;1-30-17(27)9-31-13-4-2-3-5-14(13)32-15-7-12(11(21)6-10(15)20)25-16(26)8-18(28,29)19(22,23)24;1-20-15(19)8-21-12-4-2-3-5-13(12)22-14-7-11(18)10(17)6-9(14)16/h3-9H,10H2,1-2H3,(H,23,27);2-7,28-29H,8-9H2,1H3,(H,25,26);2-7H,8,18H2,1H3
InChIKeyJETXCECAIKBELB-UHFFFAOYSA-N
XLogP9.77
TPSA284.72 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.31
LogP ≤ 59.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-[2-chloro-5-(3,3-dihydroxybutanoylamino)-4-fluorophenoxy]phenoxy]acetate
CID 21053879
methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 18619210
methyl 2-[2-[2-chloro-5-[3,5-dimethyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-4-fluorophenoxy]phenoxy]acetate
CID 155160577
ethyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate;methane
CID 174637798
methyl 2-[2-[2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]phenoxy]acetate
CID 139895626
[2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenyl] ethaneperoxoate
CID 23160431
methyl 2-[[3-[2-chloro-4-fluoro-5-[2-hydroxy-6-oxo-4-(trifluoromethyl)-1-pyridinyl]phenoxy]-2-pyridinyl]oxy]acetate
CID 91378493
cyclobutylmethyl 2-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]acetate
CID 171512638
methyl 2-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]oxy]phenoxy]acetate
CID 137481362
3-[4-chloro-2-fluoro-5-[2-(2-oxopentoxy)phenoxy]phenyl]-1,6-dimethylpyrimidine-2,4-dione
CID 159585740
methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate
CID 23523829
methyl 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-6-methoxy-2-pyridinyl]oxy]acetate
CID 18619204

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate?
The IUPAC name of methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate (CID 91548187) is methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate is COC(=O)COc1ccccc1Oc1cc(-n2c(=O)cc(C)[nH]c2=O)c(F)cc1Cl.COC(=O)COc1ccccc1Oc1cc(N)c(F)cc1Cl.COC(=O)COc1ccccc1Oc1cc(NC(=O)CC(O)(O)C(F)(F)F)c(F)cc1Cl.
What is the InChIKey of methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate?
The InChIKey is JETXCECAIKBELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O6.C19H16ClF4NO7.C15H13ClFNO4/c1-11-7-18(25)24(20(27)23-11)14-9-17(12(21)8-13(14)22)30-16-6-4-3-5-15(16)29-10-19(26)28-2;1-30-17(27)9-31-13-4-2-3-5-14(13)32-15-7-12(11(21)6-10(15)20)25-16(26)8-18(28,29)19(22,23)24;1-20-15(19)8-21-12-4-2-3-5-13(12)22-14-7-11(18)10(17)6-9(14)16/h3-9H,10H2,1-2H3,(H,23,27);2-7,28-29H,8-9H2,1H3,(H,25,26);2-7H,8,18H2,1H3.
What are the key properties of methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate?
methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate has a molecular weight of 1242.31 g/mol, XLogP of 9.77, 19 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-amino-2-chloro-4-fluorophenoxy)phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenoxy]phenoxy]acetate;methyl 2-[2-[2-chloro-4-fluoro-5-[(4,4,4-trifluoro-3,3-dihydroxybutanoyl)amino]phenoxy]phenoxy]acetate is sourced from PubChem (CID 91548187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).