ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate

C12H12Cl2O4 — CID 18402082

IUPACethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate
SMILESCCOC(=O)C(Oc1ccc(Cl)c(Cl)c1)C(C)=O
InChIInChI=1S/C12H12Cl2O4/c1-3-17-12(16)11(7(2)15)18-8-4-5-9(13)10(14)6-8/h4-6,11H,3H2,1-2H3
InChIKeyQJOFDTOFZVTAEG-UHFFFAOYSA-N
MW291.13 g/mol
LogP2.89
Rot. Bonds5

About ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate

ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate (PubChem CID 18402082) has the molecular formula C12H12Cl2O4 and a molecular weight of 291.13 g/mol. Its IUPAC name is ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate
PubChem CID18402082
Molecular FormulaC12H12Cl2O4
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Nameethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate
SMILESCCOC(=O)C(Oc1ccc(Cl)c(Cl)c1)C(C)=O
InChIInChI=1S/C12H12Cl2O4/c1-3-17-12(16)11(7(2)15)18-8-4-5-9(13)10(14)6-8/h4-6,11H,3H2,1-2H3
InChIKeyQJOFDTOFZVTAEG-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 98081765
ethyl (2S)-2-(3-chloro-4-methylphenoxy)-4,4,4-trifluoro-3-oxobutanoate
CID 125470254
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
ethyl 3-oxo-2-[4-(pyridin-3-ylmethyl)phenoxy]butanoate
CID 70479044
(3,4-dichlorophenyl) 2-methylpentanoate
CID 91695915
ethyl 3-amino-2-(3,4-dichlorophenyl)-3-oxopropanoate
CID 70584243
ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate
CID 58836585
dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate
CID 94697757
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
ethyl 2-(3,4-dichlorophenyl)-4-methylpentanoate
CID 46220930
4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate
CID 91717008

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate?
The IUPAC name of ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate (CID 18402082) is ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate is CCOC(=O)C(Oc1ccc(Cl)c(Cl)c1)C(C)=O.
What is the InChIKey of ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate?
The InChIKey is QJOFDTOFZVTAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O4/c1-3-17-12(16)11(7(2)15)18-8-4-5-9(13)10(14)6-8/h4-6,11H,3H2,1-2H3.
What are the key properties of ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate?
ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate has a molecular weight of 291.13 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dichlorophenoxy)-3-oxobutanoate is sourced from PubChem (CID 18402082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).