ethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate

C12H14FNO3 — CID 73432725

IUPACethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
SMILESCCOC(=O)C(CCc1ccc(F)cc1)=NO
InChIInChI=1S/C12H14FNO3/c1-2-17-12(15)11(14-16)8-5-9-3-6-10(13)7-4-9/h3-4,6-7,16H,2,5,8H2,1H3
InChIKeyNFYJXUKYMBCAJI-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.15
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate

ethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate (PubChem CID 73432725) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
PubChem CID73432725
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Nameethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
SMILESCCOC(=O)C(CCc1ccc(F)cc1)=NO
InChIInChI=1S/C12H14FNO3/c1-2-17-12(15)11(14-16)8-5-9-3-6-10(13)7-4-9/h3-4,6-7,16H,2,5,8H2,1H3
InChIKeyNFYJXUKYMBCAJI-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate (CID 73432725) is ethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate is CCOC(=O)C(CCc1ccc(F)cc1)=NO.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
The InChIKey is NFYJXUKYMBCAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-2-17-12(15)11(14-16)8-5-9-3-6-10(13)7-4-9/h3-4,6-7,16H,2,5,8H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
ethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate has a molecular weight of 239.25 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate is sourced from PubChem (CID 73432725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).