ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate

C12H12Cl2O4 — CID 60644149

IUPACethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2O4/c1-2-17-12(16)6-9(15)7-18-11-5-8(13)3-4-10(11)14/h3-5H,2,6-7H2,1H3
InChIKeyHTCQBWZRSSFLGX-UHFFFAOYSA-N
MW291.13 g/mol
LogP2.89
Rot. Bonds6

About ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate

ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate (PubChem CID 60644149) has the molecular formula C12H12Cl2O4 and a molecular weight of 291.13 g/mol. Its IUPAC name is ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate
PubChem CID60644149
Molecular FormulaC12H12Cl2O4
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Nameethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H12Cl2O4/c1-2-17-12(16)6-9(15)7-18-11-5-8(13)3-4-10(11)14/h3-5H,2,6-7H2,1H3
InChIKeyHTCQBWZRSSFLGX-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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 4-(2-chloro-5-methoxyphenoxy)-3-oxobutanoate
CID 86748689
ethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]acetate
CID 61021135
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
1-(2,5-dichlorophenoxy)-3-phenylpropan-2-one
CID 62028938
ethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]pyridine-4-carboxylate
CID 108755549
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
2-(2,5-dichlorophenoxy)-N-(3-ethoxypropyl)acetamide
CID 84601595
1-(2,5-dichlorophenoxy)pentan-3-one
CID 39349556
ethyl 3-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanoate
CID 47437686
3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid
CID 62827242

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate (CID 60644149) is ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate is CCOC(=O)CC(=O)COc1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate?
The InChIKey is HTCQBWZRSSFLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O4/c1-2-17-12(16)6-9(15)7-18-11-5-8(13)3-4-10(11)14/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate?
ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate has a molecular weight of 291.13 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dichlorophenoxy)-3-oxobutanoate is sourced from PubChem (CID 60644149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).