ethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate

C11H11ClO3 — CID 54753469

IUPACethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate
SMILESCCOC(=O)C[14C](=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3/i10+2
InChIKeyDGCZHKABHPDNCC-HRVHXUPCSA-N
MW228.65 g/mol
LogP2.48
Rot. Bonds4

About ethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate

ethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate (PubChem CID 54753469) has the molecular formula C11H11ClO3 and a molecular weight of 228.65 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate
PubChem CID54753469
Molecular FormulaC11H11ClO3
Molecular Weight228.65 g/mol
Exact Mass228.04
IUPAC Nameethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate
SMILESCCOC(=O)C[14C](=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3/i10+2
InChIKeyDGCZHKABHPDNCC-HRVHXUPCSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
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ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
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ethyl 2-[4-chloro-2-(methoxymethyl)phenyl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate (CID 54753469) is ethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate is CCOC(=O)C[14C](=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate?
The InChIKey is DGCZHKABHPDNCC-HRVHXUPCSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3/i10+2.
What are the key properties of ethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate?
ethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate has a molecular weight of 228.65 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-3-oxo(314C)propanoate is sourced from PubChem (CID 54753469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).