ethyl 4-(2-chlorophenyl)-4-oxobutanoate

C12H13ClO3 — CID 24727758

IUPACethyl 4-(2-chlorophenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccccc1Cl
InChIInChI=1S/C12H13ClO3/c1-2-16-12(15)8-7-11(14)9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3
InChIKeyXWWKROHSVASWEY-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.87
Rot. Bonds5

About ethyl 4-(2-chlorophenyl)-4-oxobutanoate

ethyl 4-(2-chlorophenyl)-4-oxobutanoate (PubChem CID 24727758) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-4-oxobutanoate
PubChem CID24727758
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl 4-(2-chlorophenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccccc1Cl
InChIInChI=1S/C12H13ClO3/c1-2-16-12(15)8-7-11(14)9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3
InChIKeyXWWKROHSVASWEY-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
ethyl 4-(2-cyclopropylphenyl)-4-oxobutanoate
CID 79977029
ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
CID 24727740
ethyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110428348
ethyl 3-[3-[(2-chlorobenzoyl)amino]propanoylamino]propanoate
CID 91637595
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate
CID 22400544
ethyl 5-(2-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323392
ethyl 5-(2-chloro-3-fluorophenyl)-5-oxopentanoate
CID 146009845
ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643
ethyl butanoate;phthalic acid
CID 175043682
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
ethyl 4-[5-(2-chlorophenoxy)-2-phenylmethoxyphenyl]-4-oxobutanoate
CID 162742813

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-4-oxobutanoate (CID 24727758) is ethyl 4-(2-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccccc1Cl.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-4-oxobutanoate?
The InChIKey is XWWKROHSVASWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-16-12(15)8-7-11(14)9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 4-(2-chlorophenyl)-4-oxobutanoate?
ethyl 4-(2-chlorophenyl)-4-oxobutanoate has a molecular weight of 240.69 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 24727758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).