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

C12H13ClO3 — CID 13201328

IUPACethyl 4-(4-chlorophenyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-2-16-12(15)11(14)8-5-9-3-6-10(13)7-4-9/h3-4,6-7H,2,5,8H2,1H3
InChIKeyVUMFPMBWHQNWKS-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.40
Rot. Bonds5

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

ethyl 4-(4-chlorophenyl)-2-oxobutanoate (PubChem CID 13201328) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-oxobutanoate
PubChem CID13201328
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl 4-(4-chlorophenyl)-2-oxobutanoate
SMILESCCOC(=O)C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO3/c1-2-16-12(15)11(14)8-5-9-3-6-10(13)7-4-9/h3-4,6-7H,2,5,8H2,1H3
InChIKeyVUMFPMBWHQNWKS-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-oxobutanoate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-oxobutanoate (CID 13201328) is ethyl 4-(4-chlorophenyl)-2-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-oxobutanoate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-oxobutanoate is CCOC(=O)C(=O)CCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-oxobutanoate?
The InChIKey is VUMFPMBWHQNWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-16-12(15)11(14)8-5-9-3-6-10(13)7-4-9/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-2-oxobutanoate?
ethyl 4-(4-chlorophenyl)-2-oxobutanoate has a molecular weight of 240.69 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-oxobutanoate is sourced from PubChem (CID 13201328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).