ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate

C12H13Cl3O2 — CID 82366891

IUPACethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3O2/c1-2-17-12(16)6-5-10(14)9-4-3-8(13)7-11(9)15/h3-4,7,10H,2,5-6H2,1H3
InChIKeyLPJAFRAUMFTMDY-UHFFFAOYSA-N
MW295.59 g/mol
LogP4.62
Rot. Bonds5

About ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate

ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate (PubChem CID 82366891) has the molecular formula C12H13Cl3O2 and a molecular weight of 295.59 g/mol. Its IUPAC name is ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
PubChem CID82366891
Molecular FormulaC12H13Cl3O2
Molecular Weight295.59 g/mol
Exact Mass294.00
IUPAC Nameethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
SMILESCCOC(=O)CCC(Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3O2/c1-2-17-12(16)6-5-10(14)9-4-3-8(13)7-11(9)15/h3-4,7,10H,2,5-6H2,1H3
InChIKeyLPJAFRAUMFTMDY-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.59
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
CID 82366938
ethyl 4-[1-(2,4-dichlorophenyl)ethyl-methylamino]-4-oxobutanoate
CID 60735485
ethyl 3-[1-(2,4-dichlorophenyl)ethylamino]propanoate
CID 43242641
ethyl 4-chloro-4-(2-ethylphenyl)butanoate
CID 103440097
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342
diethyl 2-(2,4-dichlorobenzoyl)pentanedioate
CID 10473716
ethyl 4-chloro-4-(4-ethoxyphenyl)butanoate
CID 82366898
ethyl 4-(2-bromo-5-methoxyphenyl)-4-chlorobutanoate
CID 114078051
ethyl 4-chloro-4-(4-hydroxyphenyl)butanoate
CID 103440139
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
ethyl 4-chloro-4-(3-fluoro-4-methoxyphenyl)butanoate
CID 82366944

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate?
The IUPAC name of ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate (CID 82366891) is ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate.
What is the SMILES notation for ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate?
The canonical SMILES for ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate is CCOC(=O)CCC(Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate?
The InChIKey is LPJAFRAUMFTMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O2/c1-2-17-12(16)6-5-10(14)9-4-3-8(13)7-11(9)15/h3-4,7,10H,2,5-6H2,1H3.
What are the key properties of ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate?
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate has a molecular weight of 295.59 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate is sourced from PubChem (CID 82366891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).