ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate

C12H11F2NO4 — CID 87326315

IUPACethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate
SMILESCCOC(=O)/C(CC(=O)c1ccc(F)cc1F)=N/O
InChIInChI=1S/C12H11F2NO4/c1-2-19-12(17)10(15-18)6-11(16)8-4-3-7(13)5-9(8)14/h3-5,18H,2,6H2,1H3/b15-10+
InChIKeyXXBVEHTWXIUIEV-XNTDXEJSSA-N
MW271.22 g/mol
LogP1.93
Rot. Bonds5

About ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate

ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate (PubChem CID 87326315) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate
PubChem CID87326315
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Nameethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate
SMILESCCOC(=O)/C(CC(=O)c1ccc(F)cc1F)=N/O
InChIInChI=1S/C12H11F2NO4/c1-2-19-12(17)10(15-18)6-11(16)8-4-3-7(13)5-9(8)14/h3-5,18H,2,6H2,1H3/b15-10+
InChIKeyXXBVEHTWXIUIEV-XNTDXEJSSA-N
XLogP1.93
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate?
The IUPAC name of ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate (CID 87326315) is ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate.
What is the SMILES notation for ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate?
The canonical SMILES for ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate is CCOC(=O)/C(CC(=O)c1ccc(F)cc1F)=N/O.
What is the InChIKey of ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate?
The InChIKey is XXBVEHTWXIUIEV-XNTDXEJSSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-2-19-12(17)10(15-18)6-11(16)8-4-3-7(13)5-9(8)14/h3-5,18H,2,6H2,1H3/b15-10+.
What are the key properties of ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate?
ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate has a molecular weight of 271.22 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4-(2,4-difluorophenyl)-2-hydroxyimino-4-oxobutanoate is sourced from PubChem (CID 87326315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).