ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate

C14H17NO5 — CID 60643861

IUPACethyl 4-(4-acetamidophenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H17NO5/c1-3-19-14(18)8-12(17)9-20-13-6-4-11(5-7-13)15-10(2)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyZLWQZJSZIFNHTG-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.55
Rot. Bonds7

About ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate

ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate (PubChem CID 60643861) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-acetamidophenoxy)-3-oxobutanoate
PubChem CID60643861
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nameethyl 4-(4-acetamidophenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1ccc(NC(C)=O)cc1
InChIInChI=1S/C14H17NO5/c1-3-19-14(18)8-12(17)9-20-13-6-4-11(5-7-13)15-10(2)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyZLWQZJSZIFNHTG-UHFFFAOYSA-N
XLogP1.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-formylphenoxy)-3-oxobutanoate
CID 60643731
N-[4-(2-oxopentoxy)phenyl]acetamide
CID 62041871
2-(4-acetamidophenoxy)-N-(4-acetamidophenyl)acetamide
CID 7203623
ethyl 2-[4-(dimethylcarbamoylamino)phenoxy]acetate
CID 23823192
ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate
CID 60643754
N-[4-[2-(4-ethoxyphenoxy)acetyl]phenyl]acetamide
CID 2560779
ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate
CID 2725562
ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate
CID 83140810
ethyl 2-[4-(ethylamino)phenoxy]acetate
CID 69220443
N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide
CID 20617601
N-[4-(2-(113C)ethoxyethoxy)phenyl]acetamide
CID 54301804
2-(4-acetamidoanilino)-N-(4-ethoxyphenyl)acetamide
CID 54808313

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate (CID 60643861) is ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate is CCOC(=O)CC(=O)COc1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate?
The InChIKey is ZLWQZJSZIFNHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-19-14(18)8-12(17)9-20-13-6-4-11(5-7-13)15-10(2)16/h4-7H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate?
ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate has a molecular weight of 279.29 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate is sourced from PubChem (CID 60643861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).