ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate

C13H13ClO4 — CID 155753652

IUPACethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate
SMILESCCOC(=O)C(=O)CC(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H13ClO4/c1-2-18-13(17)12(16)8-10(15)7-9-5-3-4-6-11(9)14/h3-6H,2,7-8H2,1H3
InChIKeyRXOUWARTWYDFAQ-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.97
Rot. Bonds6

About ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate

ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate (PubChem CID 155753652) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate.

Molecular Properties

Compound Nameethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate
PubChem CID155753652
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Nameethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate
SMILESCCOC(=O)C(=O)CC(=O)Cc1ccccc1Cl
InChIInChI=1S/C13H13ClO4/c1-2-18-13(17)12(16)8-10(15)7-9-5-3-4-6-11(9)14/h3-6H,2,7-8H2,1H3
InChIKeyRXOUWARTWYDFAQ-UHFFFAOYSA-N
XLogP1.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.97
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate?
The IUPAC name of ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate (CID 155753652) is ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate.
What is the SMILES notation for ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate?
The canonical SMILES for ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate is CCOC(=O)C(=O)CC(=O)Cc1ccccc1Cl.
What is the InChIKey of ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate?
The InChIKey is RXOUWARTWYDFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-2-18-13(17)12(16)8-10(15)7-9-5-3-4-6-11(9)14/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate?
ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate has a molecular weight of 268.70 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate is sourced from PubChem (CID 155753652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).