2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid

C11H10ClFO4 — CID 118807334

IUPAC2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1ccc(C(O)C(=O)O)cc1F
InChIInChI=1S/C11H10ClFO4/c1-5(14)9(12)7-3-2-6(4-8(7)13)10(15)11(16)17/h2-4,9-10,15H,1H3,(H,16,17)
InChIKeyXYLLJNICNQALJN-UHFFFAOYSA-N
MW260.65 g/mol
LogP1.81
Rot. Bonds4

About 2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid

2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid (PubChem CID 118807334) has the molecular formula C11H10ClFO4 and a molecular weight of 260.65 g/mol. Its IUPAC name is 2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid
PubChem CID118807334
Molecular FormulaC11H10ClFO4
Molecular Weight260.65 g/mol
Exact Mass260.03
IUPAC Name2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid
SMILESCC(=O)C(Cl)c1ccc(C(O)C(=O)O)cc1F
InChIInChI=1S/C11H10ClFO4/c1-5(14)9(12)7-3-2-6(4-8(7)13)10(15)11(16)17/h2-4,9-10,15H,1H3,(H,16,17)
InChIKeyXYLLJNICNQALJN-UHFFFAOYSA-N
XLogP1.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.65
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid (CID 118807334) is 2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid is CC(=O)C(Cl)c1ccc(C(O)C(=O)O)cc1F.
What is the InChIKey of 2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid?
The InChIKey is XYLLJNICNQALJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFO4/c1-5(14)9(12)7-3-2-6(4-8(7)13)10(15)11(16)17/h2-4,9-10,15H,1H3,(H,16,17).
What are the key properties of 2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid?
2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid has a molecular weight of 260.65 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-chloro-2-oxopropyl)-3-fluorophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118807334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).