benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate

C17H16FNO3 — CID 73432743

IUPACbenzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
SMILESO=C(OCc1ccccc1)C(CCc1ccc(F)cc1)=NO
InChIInChI=1S/C17H16FNO3/c18-15-9-6-13(7-10-15)8-11-16(19-21)17(20)22-12-14-4-2-1-3-5-14/h1-7,9-10,21H,8,11-12H2
InChIKeyAJZCVFJBSHYRCY-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.33
Rot. Bonds6

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

benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate (PubChem CID 73432743) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate.

Molecular Properties

Compound Namebenzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
PubChem CID73432743
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Namebenzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
SMILESO=C(OCc1ccccc1)C(CCc1ccc(F)cc1)=NO
InChIInChI=1S/C17H16FNO3/c18-15-9-6-13(7-10-15)8-11-16(19-21)17(20)22-12-14-4-2-1-3-5-14/h1-7,9-10,21H,8,11-12H2
InChIKeyAJZCVFJBSHYRCY-UHFFFAOYSA-N
XLogP3.33
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.33
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'}

Analyze benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isoxadifen-ethyl
CID 6451155
Ethyl 5-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 25270952
Benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 44580416
13-Phenylmethoxyimino-oxacyclohexadecan-2-one
CID 122177215
Benzyl 2-diazo-3-phenylpropanoate
CID 101521365
(4-Hydroxyiminocyclohexyl) benzoate
CID 570653
methyl (E)-2-((3-(benzyloxy)-2-(4-fluorobenzyl)propoxy)imino)propanoate
CID 137333351
methyl (E)-2-((3-(benzyloxy)-2-(3-(trifluoromethyl)benzyl)propoxy)imino)propanoate
CID 137333364
methyl (E)-2-((3-(benzyloxy)-2-(2-fluorobenzyl)propoxy)imino)propanoate
CID 137333429
Benzyl 2-diazo-2-phenylacetate
CID 92002686
Benzyl 5-cyano-2-(hydroxyimino)pentanoate
CID 6399070
Phenylbutyric acid, PFB
CID 595907

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
The IUPAC name of benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate (CID 73432743) is benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate.
What is the SMILES notation for benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
The canonical SMILES for benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate is O=C(OCc1ccccc1)C(CCc1ccc(F)cc1)=NO.
What is the InChIKey of benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
The InChIKey is AJZCVFJBSHYRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c18-15-9-6-13(7-10-15)8-11-16(19-21)17(20)22-12-14-4-2-1-3-5-14/h1-7,9-10,21H,8,11-12H2.
What are the key properties of benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate?
benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate has a molecular weight of 301.32 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate is sourced from PubChem (CID 73432743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).