Ethyl 3-(3-fluorophenyl)-3-oxopropanoate

C11H11FO3 — CID 2063904

IUPACethyl 3-(3-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1=CC(=CC=C1)F
InChIInChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
InChIKeyMLABEWHVTXMKHP-UHFFFAOYSA-N
MW210.20 g/mol
LogP2.00
Rot. Bonds5

About Ethyl 3-(3-fluorophenyl)-3-oxopropanoate

Ethyl 3-(3-fluorophenyl)-3-oxopropanoate (PubChem CID 2063904) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound NameEthyl 3-(3-fluorophenyl)-3-oxopropanoate
PubChem CID2063904
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Nameethyl 3-(3-fluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1=CC(=CC=C1)F
InChIInChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
InChIKeyMLABEWHVTXMKHP-UHFFFAOYSA-N
XLogP2.00
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity240

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(3-fluorophenyl)-3-oxopropanoate?
The IUPAC name of Ethyl 3-(3-fluorophenyl)-3-oxopropanoate (CID 2063904) is ethyl 3-(3-fluorophenyl)-3-oxopropanoate.
What is the SMILES notation for Ethyl 3-(3-fluorophenyl)-3-oxopropanoate?
The canonical SMILES for Ethyl 3-(3-fluorophenyl)-3-oxopropanoate is CCOC(=O)CC(=O)C1=CC(=CC=C1)F.
What is the InChIKey of Ethyl 3-(3-fluorophenyl)-3-oxopropanoate?
The InChIKey is MLABEWHVTXMKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3.
What are the key properties of Ethyl 3-(3-fluorophenyl)-3-oxopropanoate?
Ethyl 3-(3-fluorophenyl)-3-oxopropanoate has a molecular weight of 210.20 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-(3-fluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 2063904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).