ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate

C14H16ClFO3 — CID 24727649

IUPACethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H16ClFO3/c1-2-19-14(18)6-4-3-5-13(17)11-8-7-10(15)9-12(11)16/h7-9H,2-6H2,1H3
InChIKeyBIPWTTDVCADHBS-UHFFFAOYSA-N
MW286.73 g/mol
LogP3.79
Rot. Bonds7

About ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate

ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate (PubChem CID 24727649) has the molecular formula C14H16ClFO3 and a molecular weight of 286.73 g/mol. Its IUPAC name is ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate
PubChem CID24727649
Molecular FormulaC14H16ClFO3
Molecular Weight286.73 g/mol
Exact Mass286.08
IUPAC Nameethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate
SMILESCCOC(=O)CCCCC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H16ClFO3/c1-2-19-14(18)6-4-3-5-13(17)11-8-7-10(15)9-12(11)16/h7-9H,2-6H2,1H3
InChIKeyBIPWTTDVCADHBS-UHFFFAOYSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate
CID 146009845
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate
CID 142411011
1-(4-chloro-2-fluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115515852
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
ethyl 5-(3-amino-5-chloro-2-hydroxyphenyl)-5-oxopentanoate
CID 70554812
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
1-(5-chloro-2-fluorophenyl)pentan-1-one
CID 83988319

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate?
The IUPAC name of ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate (CID 24727649) is ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate.
What is the SMILES notation for ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate?
The canonical SMILES for ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate is CCOC(=O)CCCCC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate?
The InChIKey is BIPWTTDVCADHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO3/c1-2-19-14(18)6-4-3-5-13(17)11-8-7-10(15)9-12(11)16/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate?
ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate has a molecular weight of 286.73 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate is sourced from PubChem (CID 24727649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).