ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate

C13H14ClFO3 — CID 146009845

IUPACethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H14ClFO3/c1-2-18-12(17)8-4-7-11(16)9-5-3-6-10(15)13(9)14/h3,5-6H,2,4,7-8H2,1H3
InChIKeyVSHBLFCWAROAAG-UHFFFAOYSA-N
MW272.70 g/mol
LogP3.40
Rot. Bonds6

About ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate

ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate (PubChem CID 146009845) has the molecular formula C13H14ClFO3 and a molecular weight of 272.70 g/mol. Its IUPAC name is ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate
PubChem CID146009845
Molecular FormulaC13H14ClFO3
Molecular Weight272.70 g/mol
Exact Mass272.06
IUPAC Nameethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1cccc(F)c1Cl
InChIInChI=1S/C13H14ClFO3/c1-2-18-12(17)8-4-7-11(16)9-5-3-6-10(15)13(9)14/h3,5-6H,2,4,7-8H2,1H3
InChIKeyVSHBLFCWAROAAG-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate?
The IUPAC name of ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate (CID 146009845) is ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate?
The canonical SMILES for ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate is CCOC(=O)CCCC(=O)c1cccc(F)c1Cl.
What is the InChIKey of ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate?
The InChIKey is VSHBLFCWAROAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO3/c1-2-18-12(17)8-4-7-11(16)9-5-3-6-10(15)13(9)14/h3,5-6H,2,4,7-8H2,1H3.
What are the key properties of ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate?
ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate has a molecular weight of 272.70 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate is sourced from PubChem (CID 146009845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).