propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate

C12H12ClFO3 — CID 18370752

IUPACpropan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate
SMILESCC(C)OC(=O)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H12ClFO3/c1-7(2)17-12(16)11(15)6-8-9(13)4-3-5-10(8)14/h3-5,7H,6H2,1-2H3
InChIKeyYPVGQMWGBXSETI-UHFFFAOYSA-N
MW258.68 g/mol
LogP2.54
Rot. Bonds4

About propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate

propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate (PubChem CID 18370752) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate
PubChem CID18370752
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Namepropan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate
SMILESCC(C)OC(=O)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H12ClFO3/c1-7(2)17-12(16)11(15)6-8-9(13)4-3-5-10(8)14/h3-5,7H,6H2,1-2H3
InChIKeyYPVGQMWGBXSETI-UHFFFAOYSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate?
The IUPAC name of propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate (CID 18370752) is propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate.
What is the SMILES notation for propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate?
The canonical SMILES for propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate is CC(C)OC(=O)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate?
The InChIKey is YPVGQMWGBXSETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3/c1-7(2)17-12(16)11(15)6-8-9(13)4-3-5-10(8)14/h3-5,7H,6H2,1-2H3.
What are the key properties of propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate?
propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate has a molecular weight of 258.68 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-chloro-6-fluorophenyl)-2-oxopropanoate is sourced from PubChem (CID 18370752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).