2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid

C11H11ClO3 — CID 73011943

IUPAC2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid
SMILESCCc1c(Cl)ccc(C(=O)C(=O)O)c1C
InChIInChI=1S/C11H11ClO3/c1-3-7-6(2)8(4-5-9(7)12)10(13)11(14)15/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeySGWOQMLKBUHGMT-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.48
Rot. Bonds3

About 2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid

2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid (PubChem CID 73011943) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid
PubChem CID73011943
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid
SMILESCCc1c(Cl)ccc(C(=O)C(=O)O)c1C
InChIInChI=1S/C11H11ClO3/c1-3-7-6(2)8(4-5-9(7)12)10(13)11(14)15/h4-5H,3H2,1-2H3,(H,14,15)
InChIKeySGWOQMLKBUHGMT-UHFFFAOYSA-N
XLogP2.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-ethyl-3-methylphenyl)-2-oxoacetic acid
CID 73011947
4-chloro-3-ethyl-2-fluorobenzoic acid
CID 171366815
4-chloro-2-ethyl-3-hydroxybenzoic acid
CID 174469710
3-ethyl-2,4-dimethylbenzoic acid
CID 70082464
2-(3,4-dichloro-2-ethylphenyl)-2-oxoacetate
CID 71651091
2-(3-chloro-2-ethylphenyl)-2,2-difluoroacetic acid
CID 53429986
2,4-dichloro-3-propylbenzoic acid
CID 67726803
2-(3-ethyl-2,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid
CID 24973282
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
1-chloro-2-ethyl-4-methoxy-3-methylbenzene
CID 118491478
2-[2-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-oxoacetic acid
CID 71651332
4-carbonoperoxoyl-3-ethyl-2-methylbenzoic acid
CID 122668907

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid (CID 73011943) is 2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid is CCc1c(Cl)ccc(C(=O)C(=O)O)c1C.
What is the InChIKey of 2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid?
The InChIKey is SGWOQMLKBUHGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-3-7-6(2)8(4-5-9(7)12)10(13)11(14)15/h4-5H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid?
2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid has a molecular weight of 226.66 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethyl-2-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 73011943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).