ethyl 4-(4-fluorophenyl)-2-oxopentanoate

C13H15FO3 — CID 135070440

IUPACethyl 4-(4-fluorophenyl)-2-oxopentanoate
SMILESCCOC(=O)C(=O)CC(C)c1ccc(F)cc1
InChIInChI=1S/C13H15FO3/c1-3-17-13(16)12(15)8-9(2)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyWNZVZQDDZFXOGS-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.45
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-2-oxopentanoate

ethyl 4-(4-fluorophenyl)-2-oxopentanoate (PubChem CID 135070440) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-oxopentanoate
PubChem CID135070440
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Nameethyl 4-(4-fluorophenyl)-2-oxopentanoate
SMILESCCOC(=O)C(=O)CC(C)c1ccc(F)cc1
InChIInChI=1S/C13H15FO3/c1-3-17-13(16)12(15)8-9(2)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3
InChIKeyWNZVZQDDZFXOGS-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-phenylpropionate
CID 16237
Ethyl 4-phenylbutanoate
CID 61452
Methyl 4-Phenylbutyrate
CID 281254
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Ethyl 3-cyano-3-phenylpyruvate
CID 22845
Ethyl alpha-oxobenzenebutanoate
CID 562087
Ethyl 3-oxo-4-phenylbutanoate
CID 225855
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
Isopropyl 3-phenylpropionate
CID 347496
Ethyl acetylphenylacetate
CID 95389

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-oxopentanoate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-oxopentanoate (CID 135070440) is ethyl 4-(4-fluorophenyl)-2-oxopentanoate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-oxopentanoate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-oxopentanoate is CCOC(=O)C(=O)CC(C)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-oxopentanoate?
The InChIKey is WNZVZQDDZFXOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-3-17-13(16)12(15)8-9(2)10-4-6-11(14)7-5-10/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-oxopentanoate?
ethyl 4-(4-fluorophenyl)-2-oxopentanoate has a molecular weight of 238.26 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-oxopentanoate is sourced from PubChem (CID 135070440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).