ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate

C11H11ClO3 — CID 24722247

IUPACethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C11H11ClO3/c1-3-15-11(14)10(13)8-5-4-7(2)9(12)6-8/h4-6H,3H2,1-2H3
InChIKeyZAWZCWYUHGDXHT-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.39
Rot. Bonds3

About ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate

ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate (PubChem CID 24722247) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
PubChem CID24722247
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Nameethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C11H11ClO3/c1-3-15-11(14)10(13)8-5-4-7(2)9(12)6-8/h4-6H,3H2,1-2H3
InChIKeyZAWZCWYUHGDXHT-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
ethyl 2-(4-butan-2-yl-3-chlorophenyl)-2-oxoacetate
CID 117425254
ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
CID 117425135
1-(3-chloro-4-methylphenyl)propane-1,2-dione
CID 82125872
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198
ethyl 2-(3,5-dichloro-4-propoxyphenyl)-2-oxoacetate
CID 82550718
ethyl 2-(3-chloro-4-cyclopentylsulfanylphenyl)-2-oxoacetate
CID 67191294
ethyl 2-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetate
CID 117420690
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-[4-chloro-3-[(2S)-2-methylcyclopropyl]oxyphenyl]-2-oxoacetate
CID 142387500

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate (CID 24722247) is ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate?
The InChIKey is ZAWZCWYUHGDXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-3-15-11(14)10(13)8-5-4-7(2)9(12)6-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate?
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate has a molecular weight of 226.66 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate is sourced from PubChem (CID 24722247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).