2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid

C11H11ClO4 — CID 117358565

IUPAC2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid
SMILESCOc1c(C)cc(Cl)c(C)c1C(=O)C(=O)O
InChIInChI=1S/C11H11ClO4/c1-5-4-7(12)6(2)8(10(5)16-3)9(13)11(14)15/h4H,1-3H3,(H,14,15)
InChIKeyLNCXFTVTJMOJTR-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.23
Rot. Bonds3

About 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid

2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid (PubChem CID 117358565) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid
PubChem CID117358565
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid
SMILESCOc1c(C)cc(Cl)c(C)c1C(=O)C(=O)O
InChIInChI=1S/C11H11ClO4/c1-5-4-7(12)6(2)8(10(5)16-3)9(13)11(14)15/h4H,1-3H3,(H,14,15)
InChIKeyLNCXFTVTJMOJTR-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117329357
2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid
CID 117400181
2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
CID 82286864
3-chloro-2,5-dimethyl-6-propoxybenzoic acid
CID 82266755
2-(6-chloro-3-methoxy-2,4-dimethylphenyl)acetic acid
CID 117329552
2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid
CID 117411289
2-(6-chloro-3-methoxy-2,4-dimethylphenyl)-2-hydroxyacetic acid
CID 117363717
(2,6-dimethoxy-3,5-dimethylphenyl)-phosphanylmethanone
CID 159041821
2-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117425129
2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid
CID 117337074
methyl 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetate
CID 82552401
1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266700

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid (CID 117358565) is 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid is COc1c(C)cc(Cl)c(C)c1C(=O)C(=O)O.
What is the InChIKey of 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid?
The InChIKey is LNCXFTVTJMOJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-5-4-7(12)6(2)8(10(5)16-3)9(13)11(14)15/h4H,1-3H3,(H,14,15).
What are the key properties of 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid?
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid has a molecular weight of 242.66 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117358565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).