ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate

C12H14FNO3 — CID 87950444

IUPACethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate
SMILESCCOC(=O)CC/C(=N\O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-2-17-12(15)8-7-11(14-16)9-3-5-10(13)6-4-9/h3-6,16H,2,7-8H2,1H3/b14-11+
InChIKeyOTNMTUSWELSFSA-SDNWHVSQSA-N
MW239.25 g/mol
LogP2.35
Rot. Bonds5

About ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate

ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate (PubChem CID 87950444) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate.

Molecular Properties

Compound Nameethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate
PubChem CID87950444
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Nameethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate
SMILESCCOC(=O)CC/C(=N\O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-2-17-12(15)8-7-11(14-16)9-3-5-10(13)6-4-9/h3-6,16H,2,7-8H2,1H3/b14-11+
InChIKeyOTNMTUSWELSFSA-SDNWHVSQSA-N
XLogP2.35
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

ethyl 3-(4-fluorophenyl)-3-oxopropanoate;propane
CID 174275035
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
ethyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 54785133
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699
ethyl 7-[ethyl-(4-fluorobenzoyl)amino]heptanoate
CID 163254624
ethyl 2-[3-(4-fluorophenyl)-3-oxopropyl]sulfonylacetate
CID 64635409
ethyl 3-(ethylamino)-4-(4-fluorophenyl)-4-oxobutanoate
CID 82322076
ethyl (4E)-4-[(S)-tert-butylsulfinyl]imino-4-(4-chlorophenyl)butanoate
CID 71662115
ethyl 4-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-4-oxobutanoate
CID 60795014
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate?
The IUPAC name of ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate (CID 87950444) is ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate.
What is the SMILES notation for ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate?
The canonical SMILES for ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate is CCOC(=O)CC/C(=N\O)c1ccc(F)cc1.
What is the InChIKey of ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate?
The InChIKey is OTNMTUSWELSFSA-SDNWHVSQSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-2-17-12(15)8-7-11(14-16)9-3-5-10(13)6-4-9/h3-6,16H,2,7-8H2,1H3/b14-11+.
What are the key properties of ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate?
ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate has a molecular weight of 239.25 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-(4-fluorophenyl)-4-hydroxyiminobutanoate is sourced from PubChem (CID 87950444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).