2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid

C19H19FN2O4 — CID 175357372

IUPAC2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid
SMILESCON=C(C(=O)O)c1cccc(C)c1CO/N=C(\C)c1ccccc1F
InChIInChI=1S/C19H19FN2O4/c1-12-7-6-9-15(18(19(23)24)22-25-3)16(12)11-26-21-13(2)14-8-4-5-10-17(14)20/h4-10H,11H2,1-3H3,(H,23,24)/b21-13+,22-18?
InChIKeyMLMRHJWMKPJSBM-CLROKWMRSA-N
MW358.37 g/mol
LogP3.51
Rot. Bonds7

About 2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid

2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid (PubChem CID 175357372) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid.

Molecular Properties

Compound Name2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid
PubChem CID175357372
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Name2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid
SMILESCON=C(C(=O)O)c1cccc(C)c1CO/N=C(\C)c1ccccc1F
InChIInChI=1S/C19H19FN2O4/c1-12-7-6-9-15(18(19(23)24)22-25-3)16(12)11-26-21-13(2)14-8-4-5-10-17(14)20/h4-10H,11H2,1-3H3,(H,23,24)/b21-13+,22-18?
InChIKeyMLMRHJWMKPJSBM-CLROKWMRSA-N
XLogP3.51
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
methyl (2E)-2-[2-[[(E)-1-(2,3-difluoro-5-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 166815558
(2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-1-(methylamino)ethanol
CID 166813518
methyl (2E)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157023853
methyl (2E)-2-[2-[[(E)-1-(2-ethoxyphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024244
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-(3-phenylphenyl)ethylideneamino]oxymethyl]phenyl]acetate
CID 157024030
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984
2-[2-(bromomethyl)-3-methylphenyl]-2-methoxyiminoacetic acid
CID 150657532
methyl (2E)-2-methoxyimino-2-[3-methyl-2-[[(E)-1-pyridin-4-ylethylideneamino]oxymethyl]phenyl]acetate
CID 162729279
methyl (2E)-2-[2-[[(E)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024413
methyl (2E)-2-[2-[[(E)-1-(4-isocyanophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 168786404
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-1-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethylideneamino]oxymethyl]phenyl]acetamide
CID 157024147

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid?
The IUPAC name of 2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid (CID 175357372) is 2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid.
What is the SMILES notation for 2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid?
The canonical SMILES for 2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid is CON=C(C(=O)O)c1cccc(C)c1CO/N=C(\C)c1ccccc1F.
What is the InChIKey of 2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid?
The InChIKey is MLMRHJWMKPJSBM-CLROKWMRSA-N. The full InChI is InChI=1S/C19H19FN2O4/c1-12-7-6-9-15(18(19(23)24)22-25-3)16(12)11-26-21-13(2)14-8-4-5-10-17(14)20/h4-10H,11H2,1-3H3,(H,23,24)/b21-13+,22-18?.
What are the key properties of 2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid?
2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid has a molecular weight of 358.37 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetic acid is sourced from PubChem (CID 175357372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).