[2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate

C11H11ClO3 — CID 146005834

IUPAC[2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C11H11ClO3/c1-7-3-4-9(5-10(7)12)11(14)6-15-8(2)13/h3-5H,6H2,1-2H3
InChIKeyAUCXOIFBDIJJNO-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.39
Rot. Bonds3

About [2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate

[2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate (PubChem CID 146005834) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is [2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate
PubChem CID146005834
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name[2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C11H11ClO3/c1-7-3-4-9(5-10(7)12)11(14)6-15-8(2)13/h3-5H,6H2,1-2H3
InChIKeyAUCXOIFBDIJJNO-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

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Related Compounds

2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
3-amino-1-(3-chloro-4-methylphenyl)propan-1-one
CID 107561222
7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561224
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
3-chloro-4-methylbenzamide;ethane
CID 162191867
1-(3-chloro-4-methylphenyl)propane-1,2-dione
CID 82125872
1-(3-chloro-4-methylphenyl)-2-(2-chlorophenyl)ethanone
CID 63528027
4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
CID 146005835
2-(1-aminocyclobutyl)-1-(3-chloro-4-methylphenyl)ethanone
CID 107561340
1-(3-chloro-4-methylphenyl)-2-(cyclopropylmethylamino)ethanone
CID 107561237
1-(3,4-dichlorophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 43801034
1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)ethanone
CID 63194906

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate?
The IUPAC name of [2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate (CID 146005834) is [2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate is CC(=O)OCC(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate?
The InChIKey is AUCXOIFBDIJJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-7-3-4-9(5-10(7)12)11(14)6-15-8(2)13/h3-5H,6H2,1-2H3.
What are the key properties of [2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate?
[2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate 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 [2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate is sourced from PubChem (CID 146005834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).