ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate

C12H11ClO4 — CID 602482

IUPACethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO4/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
InChIKeyBDFNRYGGOPNIAG-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.05
Rot. Bonds5

About ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate

ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate (PubChem CID 602482) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate
PubChem CID602482
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Nameethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClO4/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
InChIKeyBDFNRYGGOPNIAG-UHFFFAOYSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate (CID 602482) is ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate?
The InChIKey is BDFNRYGGOPNIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate?
ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate has a molecular weight of 254.67 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2,4-dioxobutanoate is sourced from PubChem (CID 602482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).