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

C21H16ClF2N3O5 — CID 10173948

IUPACmethyl (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1c(F)cccc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F
InChIInChI=1S/C21H16ClF2N3O5/c1-11-12(22)6-4-8-14(11)31-19-17(24)20(26-10-25-19)32-15-9-5-7-13(23)16(15)18(27-30-3)21(28)29-2/h4-10H,1-3H3/b27-18+
InChIKeyFSIPCMVWZPSEAB-OVVQPSECSA-N
MW463.82 g/mol
LogP4.82
Rot. Bonds7

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

methyl (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate (PubChem CID 10173948) has the molecular formula C21H16ClF2N3O5 and a molecular weight of 463.82 g/mol. Its IUPAC name is methyl (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate
PubChem CID10173948
Molecular FormulaC21H16ClF2N3O5
Molecular Weight463.82 g/mol
Exact Mass463.07
IUPAC Namemethyl (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)c1c(F)cccc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F
InChIInChI=1S/C21H16ClF2N3O5/c1-11-12(22)6-4-8-14(11)31-19-17(24)20(26-10-25-19)32-15-9-5-7-13(23)16(15)18(27-30-3)21(28)29-2/h4-10H,1-3H3/b27-18+
InChIKeyFSIPCMVWZPSEAB-OVVQPSECSA-N
XLogP4.82
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.82
LogP ≤ 54.82
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 (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate (CID 10173948) is methyl (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)c1c(F)cccc1Oc1ncnc(Oc2cccc(Cl)c2C)c1F.
What is the InChIKey of methyl (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate?
The InChIKey is FSIPCMVWZPSEAB-OVVQPSECSA-N. The full InChI is InChI=1S/C21H16ClF2N3O5/c1-11-12(22)6-4-8-14(11)31-19-17(24)20(26-10-25-19)32-15-9-5-7-13(23)16(15)18(27-30-3)21(28)29-2/h4-10H,1-3H3/b27-18+.
What are the key properties of methyl (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate?
methyl (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate has a molecular weight of 463.82 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[6-(3-chloro-2-methylphenoxy)-5-fluoropyrimidin-4-yl]oxy-6-fluorophenyl]-2-methoxyiminoacetate is sourced from PubChem (CID 10173948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).