propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate

C13H16FNO3 — CID 73432748

IUPACpropan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
SMILESCC(C)OC(=O)C(CCc1ccc(F)cc1)=NO
InChIInChI=1S/C13H16FNO3/c1-9(2)18-13(16)12(15-17)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9,17H,5,8H2,1-2H3
InChIKeyCOQZVFXWKWIIPD-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.54
Rot. Bonds5

About propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate

propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate (PubChem CID 73432748) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
PubChem CID73432748
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namepropan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
SMILESCC(C)OC(=O)C(CCc1ccc(F)cc1)=NO
InChIInChI=1S/C13H16FNO3/c1-9(2)18-13(16)12(15-17)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9,17H,5,8H2,1-2H3
InChIKeyCOQZVFXWKWIIPD-UHFFFAOYSA-N
XLogP2.54
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.54
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 propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
The IUPAC name of propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate (CID 73432748) is propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate.
What is the SMILES notation for propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
The canonical SMILES for propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate is CC(C)OC(=O)C(CCc1ccc(F)cc1)=NO.
What is the InChIKey of propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
The InChIKey is COQZVFXWKWIIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9(2)18-13(16)12(15-17)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9,17H,5,8H2,1-2H3.
What are the key properties of propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate has a molecular weight of 253.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate is sourced from PubChem (CID 73432748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).