ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate

C13H14Cl2O3 — CID 63901312

IUPACethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O3/c1-2-18-13(17)6-4-10(16)7-9-3-5-11(14)12(15)8-9/h3,5,8H,2,4,6-7H2,1H3
InChIKeyQDPNXGDXRHTNCY-UHFFFAOYSA-N
MW289.16 g/mol
LogP3.45
Rot. Bonds6

About ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate

ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate (PubChem CID 63901312) has the molecular formula C13H14Cl2O3 and a molecular weight of 289.16 g/mol. Its IUPAC name is ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
PubChem CID63901312
Molecular FormulaC13H14Cl2O3
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Nameethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O3/c1-2-18-13(17)6-4-10(16)7-9-3-5-11(14)12(15)8-9/h3,5,8H,2,4,6-7H2,1H3
InChIKeyQDPNXGDXRHTNCY-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate 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

1-(3,4-dichlorophenyl)-4-methoxybutan-2-one
CID 62619888
1-(3,4-dichlorophenyl)-5-methylhex-5-en-2-one
CID 114473519
1-(3-chloro-4-methylphenyl)pentan-2-one
CID 159318556
ethyl 2-(4-acetyl-3-chlorophenyl)acetate
CID 121231968
1-(4-aminophenyl)-3-(3,4-dichlorophenyl)propan-2-one
CID 116549406
1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)propan-2-one
CID 39445145
ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate
CID 3282631
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
ethyl 5-(2-hydroxy-5-methylphenyl)-4-oxopentanoate
CID 158022977
(3,4-dichlorophenyl)methyl docosanoate
CID 90980389
2-(3,4-dichlorophenyl)-N,N-dimethylacetamide
CID 14740023
ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 57437564

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate?
The IUPAC name of ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate (CID 63901312) is ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate?
The canonical SMILES for ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate is CCOC(=O)CCC(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate?
The InChIKey is QDPNXGDXRHTNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O3/c1-2-18-13(17)6-4-10(16)7-9-3-5-11(14)12(15)8-9/h3,5,8H,2,4,6-7H2,1H3.
What are the key properties of ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate?
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate has a molecular weight of 289.16 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate is sourced from PubChem (CID 63901312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).