ethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate

C13H15FO3 — CID 2758957

IUPACethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccccc1F)C(C)=O
InChIInChI=1S/C13H15FO3/c1-3-17-13(16)11(9(2)15)8-10-6-4-5-7-12(10)14/h4-7,11H,3,8H2,1-2H3
InChIKeyFYIXPASNYHVDHS-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.14
Rot. Bonds5

About ethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate

ethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate (PubChem CID 2758957) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate
PubChem CID2758957
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Nameethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccccc1F)C(C)=O
InChIInChI=1S/C13H15FO3/c1-3-17-13(16)11(9(2)15)8-10-6-4-5-7-12(10)14/h4-7,11H,3,8H2,1-2H3
InChIKeyFYIXPASNYHVDHS-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate (CID 2758957) is ethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate is CCOC(=O)C(Cc1ccccc1F)C(C)=O.
What is the InChIKey of ethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate?
The InChIKey is FYIXPASNYHVDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-3-17-13(16)11(9(2)15)8-10-6-4-5-7-12(10)14/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate?
ethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate has a molecular weight of 238.26 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluorophenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 2758957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).