2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid

C11H11ClO4 — CID 117358488

IUPAC2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid
SMILESCCc1cc(OC)c(Cl)cc1C(=O)C(=O)O
InChIInChI=1S/C11H11ClO4/c1-3-6-4-9(16-2)8(12)5-7(6)10(13)11(14)15/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyIOVXQHQRKBQLDM-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.18
Rot. Bonds4

About 2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid

2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid (PubChem CID 117358488) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid
PubChem CID117358488
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid
SMILESCCc1cc(OC)c(Cl)cc1C(=O)C(=O)O
InChIInChI=1S/C11H11ClO4/c1-3-6-4-9(16-2)8(12)5-7(6)10(13)11(14)15/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeyIOVXQHQRKBQLDM-UHFFFAOYSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.18
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-4-methoxy-2-methylphenyl)-2-oxoacetic acid
CID 82288292
1-chloro-4-ethyl-2,5-dimethoxybenzene
CID 71132798
2-(bromomethyl)-5-chloro-4-methoxybenzoic acid
CID 171020349
2-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-oxoacetic acid
CID 117333135
(5-chloro-2-ethyl-4-methoxyphenyl)methanol
CID 84669748
3-(2,5-dichloro-4-methoxyphenyl)-3-oxopropanoic acid
CID 116917973
4-(5-chloro-2-ethyl-4-methoxyphenyl)butanoic acid
CID 117395261
1-(5-chloro-2-ethyl-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117425425
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
2-(2-bromo-4-chloro-5-methoxyphenyl)acetic acid
CID 84811630
2-(5-chloro-2-ethyl-4-methoxyphenyl)ethanol
CID 117306101
5-chloro-2,4-dimethoxybenzoyl chloride
CID 18687442

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid (CID 117358488) is 2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid is CCc1cc(OC)c(Cl)cc1C(=O)C(=O)O.
What is the InChIKey of 2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid?
The InChIKey is IOVXQHQRKBQLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c1-3-6-4-9(16-2)8(12)5-7(6)10(13)11(14)15/h4-5H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid?
2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid has a molecular weight of 242.66 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-ethyl-4-methoxyphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117358488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).