ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate

C21H21FO4 — CID 19785564

IUPACethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)C(C)c1ccc(-c2ccc(C(C)=O)cc2)c(F)c1
InChIInChI=1S/C21H21FO4/c1-4-26-21(25)12-20(24)13(2)17-9-10-18(19(22)11-17)16-7-5-15(6-8-16)14(3)23/h5-11,13H,4,12H2,1-3H3
InChIKeyARIUOVCRXDZYAW-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.32
Rot. Bonds7

About ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate

ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate (PubChem CID 19785564) has the molecular formula C21H21FO4 and a molecular weight of 356.39 g/mol. Its IUPAC name is ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate
PubChem CID19785564
Molecular FormulaC21H21FO4
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Nameethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate
SMILESCCOC(=O)CC(=O)C(C)c1ccc(-c2ccc(C(C)=O)cc2)c(F)c1
InChIInChI=1S/C21H21FO4/c1-4-26-21(25)12-20(24)13(2)17-9-10-18(19(22)11-17)16-7-5-15(6-8-16)14(3)23/h5-11,13H,4,12H2,1-3H3
InChIKeyARIUOVCRXDZYAW-UHFFFAOYSA-N
XLogP4.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate 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 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate?
The IUPAC name of ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate (CID 19785564) is ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate.
What is the SMILES notation for ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate?
The canonical SMILES for ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate is CCOC(=O)CC(=O)C(C)c1ccc(-c2ccc(C(C)=O)cc2)c(F)c1.
What is the InChIKey of ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate?
The InChIKey is ARIUOVCRXDZYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO4/c1-4-26-21(25)12-20(24)13(2)17-9-10-18(19(22)11-17)16-7-5-15(6-8-16)14(3)23/h5-11,13H,4,12H2,1-3H3.
What are the key properties of ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate?
ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate has a molecular weight of 356.39 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-acetylphenyl)-3-fluorophenyl]-3-oxopentanoate is sourced from PubChem (CID 19785564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).