ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate

C13H14ClFO3 — CID 24727643

IUPACethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H14ClFO3/c1-2-18-13(17)5-3-4-12(16)10-7-6-9(15)8-11(10)14/h6-8H,2-5H2,1H3
InChIKeyKSTXNOAHPOTYCG-UHFFFAOYSA-N
MW272.70 g/mol
LogP3.40
Rot. Bonds6

About ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate

ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate (PubChem CID 24727643) has the molecular formula C13H14ClFO3 and a molecular weight of 272.70 g/mol. Its IUPAC name is ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
PubChem CID24727643
Molecular FormulaC13H14ClFO3
Molecular Weight272.70 g/mol
Exact Mass272.06
IUPAC Nameethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C13H14ClFO3/c1-2-18-13(17)5-3-4-12(16)10-7-6-9(15)8-11(10)14/h6-8H,2-5H2,1H3
InChIKeyKSTXNOAHPOTYCG-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

ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate
CID 24727649
1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 65098055
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
3-butoxy-1-(2-chloro-4-fluorophenyl)propan-1-one
CID 55154689
8-(2-chloro-4-fluorophenyl)-8-oxooctanoic acid
CID 24727118
ethyl 3-(2-chloro-4-fluorophenyl)-3-oxopropanoate;(3Z)-penta-1,3-diene
CID 167498248
ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate
CID 146009845
ethyl (Z)-3-(2-chloro-4-fluorophenyl)-2-methylbut-2-enoate
CID 104503469
1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024568
ethyl 4-(2-chlorophenyl)-4-oxobutanoate
CID 24727758
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353
1-(2-chloro-4-fluorophenyl)hex-4-yn-1-one
CID 104803171

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate?
The IUPAC name of ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate (CID 24727643) is ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate?
The canonical SMILES for ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate is CCOC(=O)CCCC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate?
The InChIKey is KSTXNOAHPOTYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO3/c1-2-18-13(17)5-3-4-12(16)10-7-6-9(15)8-11(10)14/h6-8H,2-5H2,1H3.
What are the key properties of ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate?
ethyl 5-(2-chloro-4-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-4-fluorophenyl)-5-oxopentanoate is sourced from PubChem (CID 24727643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).