[2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate

C11H8ClFO3 — CID 175517450

IUPAC[2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate
SMILESCC(=O)OCC(=C=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H8ClFO3/c1-7(15)16-6-8(5-14)10-3-2-9(12)4-11(10)13/h2-4H,6H2,1H3
InChIKeyIGOAGMBQZYODLJ-UHFFFAOYSA-N
MW242.63 g/mol
LogP2.26
Rot. Bonds3

About [2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate

[2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate (PubChem CID 175517450) has the molecular formula C11H8ClFO3 and a molecular weight of 242.63 g/mol. Its IUPAC name is [2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate
PubChem CID175517450
Molecular FormulaC11H8ClFO3
Molecular Weight242.63 g/mol
Exact Mass242.01
IUPAC Name[2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate
SMILESCC(=O)OCC(=C=O)c1ccc(Cl)cc1F
InChIInChI=1S/C11H8ClFO3/c1-7(15)16-6-8(5-14)10-3-2-9(12)4-11(10)13/h2-4H,6H2,1H3
InChIKeyIGOAGMBQZYODLJ-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.63
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate?
The IUPAC name of [2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate (CID 175517450) is [2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate.
What is the SMILES notation for [2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate?
The canonical SMILES for [2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate is CC(=O)OCC(=C=O)c1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate?
The InChIKey is IGOAGMBQZYODLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFO3/c1-7(15)16-6-8(5-14)10-3-2-9(12)4-11(10)13/h2-4H,6H2,1H3.
What are the key properties of [2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate?
[2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate has a molecular weight of 242.63 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluorophenyl)-3-oxoprop-2-enyl] acetate is sourced from PubChem (CID 175517450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).