ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate

C14H16F2O3 — CID 10890932

IUPACethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C)C(=O)C(C)c1c(F)cccc1F
InChIInChI=1S/C14H16F2O3/c1-4-19-14(18)9(3)13(17)8(2)12-10(15)6-5-7-11(12)16/h5-9H,4H2,1-3H3
InChIKeyLFFRHBPUSVTTEU-UHFFFAOYSA-N
MW270.27 g/mol
LogP2.84
Rot. Bonds5

About ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate

ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate (PubChem CID 10890932) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate
PubChem CID10890932
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Nameethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate
SMILESCCOC(=O)C(C)C(=O)C(C)c1c(F)cccc1F
InChIInChI=1S/C14H16F2O3/c1-4-19-14(18)9(3)13(17)8(2)12-10(15)6-5-7-11(12)16/h5-9H,4H2,1-3H3
InChIKeyLFFRHBPUSVTTEU-UHFFFAOYSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(2,6-difluorophenyl)-2-methyl-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

Related Compounds

Ethyl benzoylacetate
CID 7170
Ethyl 4-phenylbutanoate
CID 61452
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
Diethyl 2-benzylpropanedioate
CID 69090
Rhodinyl phenylacetate
CID 23623724
Diethyl phenylmalonate
CID 66514
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
Diethyl 2,4-diacetyl-3-phenylpentanedioate
CID 297900

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate?
The IUPAC name of ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate (CID 10890932) is ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate.
What is the SMILES notation for ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate?
The canonical SMILES for ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate is CCOC(=O)C(C)C(=O)C(C)c1c(F)cccc1F.
What is the InChIKey of ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate?
The InChIKey is LFFRHBPUSVTTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3/c1-4-19-14(18)9(3)13(17)8(2)12-10(15)6-5-7-11(12)16/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate?
ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate has a molecular weight of 270.27 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,6-difluorophenyl)-2-methyl-3-oxopentanoate is sourced from PubChem (CID 10890932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).