ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate

C17H15FO3 — CID 135053319

IUPACethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H15FO3/c1-2-21-17(20)15(12-8-10-14(18)11-9-12)16(19)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3
InChIKeyPDJLBWKCHGNSLL-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.36
Rot. Bonds5

About ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate

ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate (PubChem CID 135053319) has the molecular formula C17H15FO3 and a molecular weight of 286.30 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate
PubChem CID135053319
Molecular FormulaC17H15FO3
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Nameethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(C(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H15FO3/c1-2-21-17(20)15(12-8-10-14(18)11-9-12)16(19)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3
InChIKeyPDJLBWKCHGNSLL-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate (CID 135053319) is ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate is CCOC(=O)C(C(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate?
The InChIKey is PDJLBWKCHGNSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO3/c1-2-21-17(20)15(12-8-10-14(18)11-9-12)16(19)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate?
ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate has a molecular weight of 286.30 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 135053319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).