methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate

C17H14F2N2O4 — CID 2109757

IUPACmethyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=NOCC(=O)Nc2cc(F)ccc2F)cc1
InChIInChI=1S/C17H14F2N2O4/c1-24-17(23)12-4-2-11(3-5-12)9-20-25-10-16(22)21-15-8-13(18)6-7-14(15)19/h2-9H,10H2,1H3,(H,21,22)
InChIKeyKFHJVNYTDRBHOC-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.74
Rot. Bonds6

About methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate

methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate (PubChem CID 2109757) has the molecular formula C17H14F2N2O4 and a molecular weight of 348.31 g/mol. Its IUPAC name is methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate
PubChem CID2109757
Molecular FormulaC17H14F2N2O4
Molecular Weight348.31 g/mol
Exact Mass348.09
IUPAC Namemethyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=NOCC(=O)Nc2cc(F)ccc2F)cc1
InChIInChI=1S/C17H14F2N2O4/c1-24-17(23)12-4-2-11(3-5-12)9-20-25-10-16(22)21-15-8-13(18)6-7-14(15)19/h2-9H,10H2,1H3,(H,21,22)
InChIKeyKFHJVNYTDRBHOC-UHFFFAOYSA-N
XLogP2.74
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.74
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 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 51142359
methyl 4-[(E)-[2-(4-ethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 42967708
methyl 4-[(E)-[2-(4-iodoanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 6909542
methyl 4-[(E)-[2-[4-(methylcarbamoyl)anilino]-2-oxoethoxy]iminomethyl]benzoate
CID 24606413
3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860645
methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate
CID 24581694
2-[(Z)-(4-chlorophenyl)methylideneamino]oxy-N-(3-fluorophenyl)acetamide
CID 7700971
methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 47418207
N-(2-chloro-4-fluorophenyl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetamide
CID 7669670
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]iminomethyl]benzoate
CID 2084780
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537940
methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17454893

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate?
The IUPAC name of methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate (CID 2109757) is methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate is COC(=O)c1ccc(C=NOCC(=O)Nc2cc(F)ccc2F)cc1.
What is the InChIKey of methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate?
The InChIKey is KFHJVNYTDRBHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O4/c1-24-17(23)12-4-2-11(3-5-12)9-20-25-10-16(22)21-15-8-13(18)6-7-14(15)19/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate?
methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate has a molecular weight of 348.31 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,5-difluoroanilino)-2-oxoethoxy]iminomethyl]benzoate is sourced from PubChem (CID 2109757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).