methyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate

C21H16ClF2N3O5 — CID 91251763

IUPACmethyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate
SMILESCOC(=O)C=NOCc1ccc(F)cc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F
InChIInChI=1S/C21H16ClF2N3O5/c1-12-15(22)4-3-5-16(12)31-20-19(24)21(26-11-25-20)32-17-8-14(23)7-6-13(17)10-30-27-9-18(28)29-2/h3-9,11H,10H2,1-2H3
InChIKeyHJQUTKPEICZWMM-UHFFFAOYSA-N
MW463.82 g/mol
LogP4.98
Rot. Bonds8

About methyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate

methyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate (PubChem CID 91251763) has the molecular formula C21H16ClF2N3O5 and a molecular weight of 463.82 g/mol. Its IUPAC name is methyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate
PubChem CID91251763
Molecular FormulaC21H16ClF2N3O5
Molecular Weight463.82 g/mol
Exact Mass463.07
IUPAC Namemethyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate
SMILESCOC(=O)C=NOCc1ccc(F)cc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F
InChIInChI=1S/C21H16ClF2N3O5/c1-12-15(22)4-3-5-16(12)31-20-19(24)21(26-11-25-20)32-17-8-14(23)7-6-13(17)10-30-27-9-18(28)29-2/h3-9,11H,10H2,1-2H3
InChIKeyHJQUTKPEICZWMM-UHFFFAOYSA-N
XLogP4.98
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.82
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate?
The IUPAC name of methyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate (CID 91251763) is methyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate.
What is the SMILES notation for methyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate?
The canonical SMILES for methyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate is COC(=O)C=NOCc1ccc(F)cc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F.
What is the InChIKey of methyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate?
The InChIKey is HJQUTKPEICZWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O5/c1-12-15(22)4-3-5-16(12)31-20-19(24)21(26-11-25-20)32-17-8-14(23)7-6-13(17)10-30-27-9-18(28)29-2/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate?
methyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate has a molecular weight of 463.82 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-4-fluorophenyl]methoxyimino]acetate is sourced from PubChem (CID 91251763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).