2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid

C11H11ClO5 — CID 117400181

IUPAC2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid
SMILESCOc1c(Cl)cc(C(=O)C(=O)O)c(OC)c1C
InChIInChI=1S/C11H11ClO5/c1-5-9(16-2)6(8(13)11(14)15)4-7(12)10(5)17-3/h4H,1-3H3,(H,14,15)
InChIKeyRQSQDTQFNSAESL-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.93
Rot. Bonds4

About 2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid

2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid (PubChem CID 117400181) has the molecular formula C11H11ClO5 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid
PubChem CID117400181
Molecular FormulaC11H11ClO5
Molecular Weight258.66 g/mol
Exact Mass258.03
IUPAC Name2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid
SMILESCOc1c(Cl)cc(C(=O)C(=O)O)c(OC)c1C
InChIInChI=1S/C11H11ClO5/c1-5-9(16-2)6(8(13)11(14)15)4-7(12)10(5)17-3/h4H,1-3H3,(H,14,15)
InChIKeyRQSQDTQFNSAESL-UHFFFAOYSA-N
XLogP1.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.93
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

2-(3,5-dichloro-2-methoxyphenyl)-2-oxoacetic acid
CID 82296770
2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetic acid
CID 117337071
1,5-dichloro-2,4-dimethoxy-3-methylbenzene
CID 58961638
2-(5-chloro-4-methoxy-2-methylphenyl)-2-oxoacetic acid
CID 82288292
2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
CID 82286864
1-(5-chloro-2-methoxy-3,4-dimethylphenyl)ethanone
CID 83885925
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117358565
2-(5-bromo-4-fluoro-2-methoxy-3-methylphenyl)-2-oxoacetic acid
CID 117469922
2-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-oxoacetic acid
CID 117333135
2-amino-2-(5-chloro-2,4-dimethoxy-3-methylphenyl)acetic acid
CID 117403289
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828
2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid
CID 117358488

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid (CID 117400181) is 2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid is COc1c(Cl)cc(C(=O)C(=O)O)c(OC)c1C.
What is the InChIKey of 2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid?
The InChIKey is RQSQDTQFNSAESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5/c1-5-9(16-2)6(8(13)11(14)15)4-7(12)10(5)17-3/h4H,1-3H3,(H,14,15).
What are the key properties of 2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid?
2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid has a molecular weight of 258.66 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117400181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).