ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate

C12H13ClO6 — CID 117466332

IUPACethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OC)c(OC)c(Cl)c1O
InChIInChI=1S/C12H13ClO6/c1-4-19-12(16)10(15)6-5-7(17-2)11(18-3)8(13)9(6)14/h5,14H,4H2,1-3H3
InChIKeyAJQTUCJXGXPSFL-UHFFFAOYSA-N
MW288.68 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate

ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate (PubChem CID 117466332) has the molecular formula C12H13ClO6 and a molecular weight of 288.68 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
PubChem CID117466332
Molecular FormulaC12H13ClO6
Molecular Weight288.68 g/mol
Exact Mass288.04
IUPAC Nameethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(OC)c(OC)c(Cl)c1O
InChIInChI=1S/C12H13ClO6/c1-4-19-12(16)10(15)6-5-7(17-2)11(18-3)8(13)9(6)14/h5,14H,4H2,1-3H3
InChIKeyAJQTUCJXGXPSFL-UHFFFAOYSA-N
XLogP1.81
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117433104
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
ethyl 2-(2,5-dichloro-3-methoxyphenyl)-2-oxoacetate
CID 117443637
ethyl 2-(2-hydroxy-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate
CID 117419486
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
ethyl 2-(2-chloro-3-methoxy-5-propan-2-ylphenyl)-2-oxoacetate
CID 117458393
ethyl 2-(5-cyano-2-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117375278
ethyl 2-(6-chloro-2-ethyl-3,4-dimethoxyphenyl)-2-oxoacetate
CID 117484389
ethyl 2-(5-chloro-2-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 117462293
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
ethyl 2-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)-2-oxoacetate
CID 117458127
5-(2-ethoxy-2-oxoacetyl)-2-hydroxy-4-methoxybenzoic acid
CID 117423954

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate (CID 117466332) is ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(OC)c(OC)c(Cl)c1O.
What is the InChIKey of ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate?
The InChIKey is AJQTUCJXGXPSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO6/c1-4-19-12(16)10(15)6-5-7(17-2)11(18-3)8(13)9(6)14/h5,14H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate?
ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate has a molecular weight of 288.68 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117466332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).