ethyl 4-acetyl-3-chlorobenzoate

C11H11ClO3 — CID 163253641

IUPACethyl 4-acetyl-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(C(C)=O)c(Cl)c1
InChIInChI=1S/C11H11ClO3/c1-3-15-11(14)8-4-5-9(7(2)13)10(12)6-8/h4-6H,3H2,1-2H3
InChIKeyNGZLPFHKPNPRPX-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.72
Rot. Bonds3

About ethyl 4-acetyl-3-chlorobenzoate

ethyl 4-acetyl-3-chlorobenzoate (PubChem CID 163253641) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is ethyl 4-acetyl-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-acetyl-3-chlorobenzoate
PubChem CID163253641
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Nameethyl 4-acetyl-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(C(C)=O)c(Cl)c1
InChIInChI=1S/C11H11ClO3/c1-3-15-11(14)8-4-5-9(7(2)13)10(12)6-8/h4-6H,3H2,1-2H3
InChIKeyNGZLPFHKPNPRPX-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-acetyl-3-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-chloro-4-propanoylbenzoate
CID 134642129
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 2-(4-acetyl-3-chlorophenyl)acetate
CID 121231968
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
ethyl 2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoate
CID 11654003
ethyl 3-acetylbenzoate
CID 11298463
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
diethyl 2-hydroperoxybenzene-1,4-dicarboxylate
CID 174358590
ethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 769408
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-3-chlorobenzoate?
The IUPAC name of ethyl 4-acetyl-3-chlorobenzoate (CID 163253641) is ethyl 4-acetyl-3-chlorobenzoate.
What is the SMILES notation for ethyl 4-acetyl-3-chlorobenzoate?
The canonical SMILES for ethyl 4-acetyl-3-chlorobenzoate is CCOC(=O)c1ccc(C(C)=O)c(Cl)c1.
What is the InChIKey of ethyl 4-acetyl-3-chlorobenzoate?
The InChIKey is NGZLPFHKPNPRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-3-15-11(14)8-4-5-9(7(2)13)10(12)6-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-acetyl-3-chlorobenzoate?
ethyl 4-acetyl-3-chlorobenzoate has a molecular weight of 226.66 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-3-chlorobenzoate is sourced from PubChem (CID 163253641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).