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

C14H16ClFO3 — CID 63038093

IUPACethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate
SMILESCCOC(=O)C(CC)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H16ClFO3/c1-3-11(14(18)19-4-2)13(17)7-9-5-6-10(16)8-12(9)15/h5-6,8,11H,3-4,7H2,1-2H3
InChIKeyUFPSOGRTLLXMQX-UHFFFAOYSA-N
MW286.73 g/mol
LogP3.18
Rot. Bonds6

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

ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate (PubChem CID 63038093) has the molecular formula C14H16ClFO3 and a molecular weight of 286.73 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate
PubChem CID63038093
Molecular FormulaC14H16ClFO3
Molecular Weight286.73 g/mol
Exact Mass286.08
IUPAC Nameethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate
SMILESCCOC(=O)C(CC)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H16ClFO3/c1-3-11(14(18)19-4-2)13(17)7-9-5-6-10(16)8-12(9)15/h5-6,8,11H,3-4,7H2,1-2H3
InChIKeyUFPSOGRTLLXMQX-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate 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 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate
CID 63037743
1-(2-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 63717028
3-(aminomethyl)-1-(2-chloro-4-fluorophenyl)hexan-2-one
CID 116574566
ethyl 4-(2-chloro-6-fluorophenyl)-2-ethyl-3-oxobutanoate
CID 63022493
1-(2-chloro-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 116710056
3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611484
methyl 2-[(2-chloro-4-fluorophenyl)methyl]-3-oxopentanoate
CID 68785702
2-(2-chloro-4-fluorophenyl)-N,N-dimethylacetamide
CID 126789693
ethyl 4-[3-(2-chloro-4-fluorophenyl)-2-oxopropyl]benzoate
CID 159545809
1-O-(2,4-difluorophenyl) 3-O-ethyl 2-ethylpropanedioate
CID 170923141
3-amino-1-(2-chloro-4-fluorophenyl)hex-5-en-2-one
CID 116606977
3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one
CID 116557072

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate (CID 63038093) is ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate is CCOC(=O)C(CC)C(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate?
The InChIKey is UFPSOGRTLLXMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO3/c1-3-11(14(18)19-4-2)13(17)7-9-5-6-10(16)8-12(9)15/h5-6,8,11H,3-4,7H2,1-2H3.
What are the key properties of ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate?
ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate has a molecular weight of 286.73 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-4-fluorophenyl)-2-ethyl-3-oxobutanoate is sourced from PubChem (CID 63038093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).