diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate

C15H16ClFO6 — CID 142411011

IUPACdiethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(CC(=O)c1ccc(Cl)cc1F)C(=O)OCC
InChIInChI=1S/C15H16ClFO6/c1-3-22-13(19)15(21,14(20)23-4-2)8-12(18)10-6-5-9(16)7-11(10)17/h5-7,21H,3-4,8H2,1-2H3
InChIKeyPYRCDBSSHLVYKP-UHFFFAOYSA-N
MW346.74 g/mol
LogP1.91
Rot. Bonds7

About diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate

diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate (PubChem CID 142411011) has the molecular formula C15H16ClFO6 and a molecular weight of 346.74 g/mol. Its IUPAC name is diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate
PubChem CID142411011
Molecular FormulaC15H16ClFO6
Molecular Weight346.74 g/mol
Exact Mass346.06
IUPAC Namediethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate
SMILESCCOC(=O)C(O)(CC(=O)c1ccc(Cl)cc1F)C(=O)OCC
InChIInChI=1S/C15H16ClFO6/c1-3-22-13(19)15(21,14(20)23-4-2)8-12(18)10-6-5-9(16)7-11(10)17/h5-7,21H,3-4,8H2,1-2H3
InChIKeyPYRCDBSSHLVYKP-UHFFFAOYSA-N
XLogP1.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one
CID 103023430
ethyl 6-(4-chloro-2-fluorophenyl)-6-oxohexanoate
CID 24727649
methyl 4-(4-chloro-2-fluorophenyl)-2-methyl-4-oxobutanoate
CID 114859577
2-chloro-1-(4-chloro-2-fluorophenyl)ethanone
CID 45081012
2-bromo-1-(4-chloro-2-fluorophenyl)ethanone
CID 22121443
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
2-amino-1-(4-chloro-2-fluorophenyl)-2-methylbutan-1-one
CID 116590524
methyl 4-(4-chloro-2-fluorophenyl)-4-oxobutanoate
CID 114859571
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
1-(4-chloro-2-fluorophenyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 63410206
ethyl 2-(2,4-dichlorophenyl)-2,2-difluoroacetate
CID 118647040
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate?
The IUPAC name of diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate (CID 142411011) is diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate.
What is the SMILES notation for diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate?
The canonical SMILES for diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate is CCOC(=O)C(O)(CC(=O)c1ccc(Cl)cc1F)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate?
The InChIKey is PYRCDBSSHLVYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFO6/c1-3-22-13(19)15(21,14(20)23-4-2)8-12(18)10-6-5-9(16)7-11(10)17/h5-7,21H,3-4,8H2,1-2H3.
What are the key properties of diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate?
diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate has a molecular weight of 346.74 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate is sourced from PubChem (CID 142411011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).