ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate

C11H11ClO4 — CID 117358575

IUPACethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Cl)c(O)cc1C
InChIInChI=1S/C11H11ClO4/c1-3-16-11(15)10(14)7-5-8(12)9(13)4-6(7)2/h4-5,13H,3H2,1-2H3
InChIKeyWRHJKWDHBIMQMX-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.10
Rot. Bonds3

About ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate

ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate (PubChem CID 117358575) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate
PubChem CID117358575
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Nameethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(Cl)c(O)cc1C
InChIInChI=1S/C11H11ClO4/c1-3-16-11(15)10(14)7-5-8(12)9(13)4-6(7)2/h4-5,13H,3H2,1-2H3
InChIKeyWRHJKWDHBIMQMX-UHFFFAOYSA-N
XLogP2.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 117378873
5-(2-ethoxy-2-oxoacetyl)-2,4-dihydroxybenzoic acid
CID 117388254
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
CID 117324826
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198
ethyl 2-(4-hydroxy-2,3,6-trimethylphenyl)-2-oxoacetate
CID 82552654
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
ethyl 2-(4-chloro-2,5-diethoxyphenyl)-2-oxoacetate
CID 82551579
ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 117462293
ethyl 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 95470469
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate (CID 117358575) is ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(Cl)c(O)cc1C.
What is the InChIKey of ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate?
The InChIKey is WRHJKWDHBIMQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-3-16-11(15)10(14)7-5-8(12)9(13)4-6(7)2/h4-5,13H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate?
ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate has a molecular weight of 242.66 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-4-hydroxy-2-methylphenyl)-2-oxoacetate is sourced from PubChem (CID 117358575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).