ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate

C14H19NO4 — CID 156541530

IUPACethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(CC(N)=O)cc1
InChIInChI=1S/C14H19NO4/c1-2-18-14(17)4-3-9-19-12-7-5-11(6-8-12)10-13(15)16/h5-8H,2-4,9-10H2,1H3,(H2,15,16)
InChIKeySUBJMMPZRCDNMY-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.44
Rot. Bonds8

About ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate

ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate (PubChem CID 156541530) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
PubChem CID156541530
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(CC(N)=O)cc1
InChIInChI=1S/C14H19NO4/c1-2-18-14(17)4-3-9-19-12-7-5-11(6-8-12)10-13(15)16/h5-8H,2-4,9-10H2,1H3,(H2,15,16)
InChIKeySUBJMMPZRCDNMY-UHFFFAOYSA-N
XLogP1.44
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(phenylmethoxymethyl)phenoxy]butanoate
CID 22340613
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
ethyl 2-[4-(5-aminopentoxy)phenyl]acetate
CID 162639944
ethyl 3-(4-butylphenoxy)propanoate
CID 115492144
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 86193635
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate (CID 156541530) is ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(CC(N)=O)cc1.
What is the InChIKey of ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate?
The InChIKey is SUBJMMPZRCDNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-18-14(17)4-3-9-19-12-7-5-11(6-8-12)10-13(15)16/h5-8H,2-4,9-10H2,1H3,(H2,15,16).
What are the key properties of ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate?
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate has a molecular weight of 265.31 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate is sourced from PubChem (CID 156541530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).