ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate

C11H10ClFO3 — CID 21200432

IUPACethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H10ClFO3/c1-2-16-11(15)9(6-14)8-4-3-7(12)5-10(8)13/h3-6,9H,2H2,1H3
InChIKeyTWVNAEWCJNLEHD-UHFFFAOYSA-N
MW244.65 g/mol
LogP2.32
Rot. Bonds4

About ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate

ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate (PubChem CID 21200432) has the molecular formula C11H10ClFO3 and a molecular weight of 244.65 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate
PubChem CID21200432
Molecular FormulaC11H10ClFO3
Molecular Weight244.65 g/mol
Exact Mass244.03
IUPAC Nameethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)C(C=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H10ClFO3/c1-2-16-11(15)9(6-14)8-4-3-7(12)5-10(8)13/h3-6,9H,2H2,1H3
InChIKeyTWVNAEWCJNLEHD-UHFFFAOYSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate 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

ethyl 2-(2,4-difluorophenyl)-3-oxopropanoate
CID 21200441
ethyl 2-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 168860146
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
ethyl 2-(4-chloro-2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114843754
ethyl 2-(2-methylphenyl)-3-oxopropanoate
CID 13330266
ethyl 2-(4-chloro-2-fluorophenyl)-2-(cyclohexylamino)acetate
CID 114843746
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
diethyl 2-(2-bromo-4-chlorophenyl)propanedioate
CID 177019430
ethyl 2-chloro-2-(2,4-difluorophenyl)acetate
CID 62224736
ethyl 2-(5-chloro-2-fluorobenzoyl)pentanoate
CID 114887658
ethyl (3R)-2-(4-chloro-2-methylphenyl)-4,4,4-trifluoro-3-methylbutanoate
CID 58288191

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate (CID 21200432) is ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate is CCOC(=O)C(C=O)c1ccc(Cl)cc1F.
What is the InChIKey of ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate?
The InChIKey is TWVNAEWCJNLEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO3/c1-2-16-11(15)9(6-14)8-4-3-7(12)5-10(8)13/h3-6,9H,2H2,1H3.
What are the key properties of ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate?
ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate has a molecular weight of 244.65 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 21200432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).