(2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide

C20H15ClF2N4O4 — CID 11633746

IUPAC(2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1c(F)cccc1Oc1ncnc(Oc2ccccc2Cl)c1F
InChIInChI=1S/C20H15ClF2N4O4/c1-24-18(28)17(27-29-2)15-12(22)7-5-9-14(15)31-20-16(23)19(25-10-26-20)30-13-8-4-3-6-11(13)21/h3-10H,1-2H3,(H,24,28)/b27-17+
InChIKeyVDTOLFUICOXTGQ-WPWMEQJKSA-N
MW448.81 g/mol
LogP4.09
Rot. Bonds7

About (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 11633746) has the molecular formula C20H15ClF2N4O4 and a molecular weight of 448.81 g/mol. Its IUPAC name is (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide
PubChem CID11633746
Molecular FormulaC20H15ClF2N4O4
Molecular Weight448.81 g/mol
Exact Mass448.07
IUPAC Name(2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1c(F)cccc1Oc1ncnc(Oc2ccccc2Cl)c1F
InChIInChI=1S/C20H15ClF2N4O4/c1-24-18(28)17(27-29-2)15-12(22)7-5-9-14(15)31-20-16(23)19(25-10-26-20)30-13-8-4-3-6-11(13)21/h3-10H,1-2H3,(H,24,28)/b27-17+
InChIKeyVDTOLFUICOXTGQ-WPWMEQJKSA-N
XLogP4.09
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.81
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide (CID 11633746) is (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1c(F)cccc1Oc1ncnc(Oc2ccccc2Cl)c1F.
What is the InChIKey of (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is VDTOLFUICOXTGQ-WPWMEQJKSA-N. The full InChI is InChI=1S/C20H15ClF2N4O4/c1-24-18(28)17(27-29-2)15-12(22)7-5-9-14(15)31-20-16(23)19(25-10-26-20)30-13-8-4-3-6-11(13)21/h3-10H,1-2H3,(H,24,28)/b27-17+.
What are the key properties of (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 448.81 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 11633746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).