methyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate

C11H12FNO3 — CID 73432736

IUPACmethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
SMILESCOC(=O)C(CCc1ccc(F)cc1)=NO
InChIInChI=1S/C11H12FNO3/c1-16-11(14)10(13-15)7-4-8-2-5-9(12)6-3-8/h2-3,5-6,15H,4,7H2,1H3
InChIKeyZCCRXFQZZKCFQG-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.76
Rot. Bonds4

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

methyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate (PubChem CID 73432736) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
PubChem CID73432736
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Namemethyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
SMILESCOC(=O)C(CCc1ccc(F)cc1)=NO
InChIInChI=1S/C11H12FNO3/c1-16-11(14)10(13-15)7-4-8-2-5-9(12)6-3-8/h2-3,5-6,15H,4,7H2,1H3
InChIKeyZCCRXFQZZKCFQG-UHFFFAOYSA-N
XLogP1.76
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.76
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 methyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate (CID 73432736) is methyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate is COC(=O)C(CCc1ccc(F)cc1)=NO.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
The InChIKey is ZCCRXFQZZKCFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-16-11(14)10(13-15)7-4-8-2-5-9(12)6-3-8/h2-3,5-6,15H,4,7H2,1H3.
What are the key properties of methyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
methyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate has a molecular weight of 225.22 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate is sourced from PubChem (CID 73432736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).