ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate

C17H22ClNO6 — CID 29155553

IUPACethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C17H22ClNO6/c1-3-23-16(21)5-4-8-19-15(20)10-25-17(22)11-24-14-7-6-13(18)9-12(14)2/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,19,20)
InChIKeyDRBOXXPHALWPLW-UHFFFAOYSA-N
MW371.82 g/mol
LogP2.03
Rot. Bonds10

About ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate

ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate (PubChem CID 29155553) has the molecular formula C17H22ClNO6 and a molecular weight of 371.82 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate
PubChem CID29155553
Molecular FormulaC17H22ClNO6
Molecular Weight371.82 g/mol
Exact Mass371.11
IUPAC Nameethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C17H22ClNO6/c1-3-23-16(21)5-4-8-19-15(20)10-25-17(22)11-24-14-7-6-13(18)9-12(14)2/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,19,20)
InChIKeyDRBOXXPHALWPLW-UHFFFAOYSA-N
XLogP2.03
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate with MolForge

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Related Compounds

ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
ethyl 3-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanoate
CID 47437686
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 9230900
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021109
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021076
[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2517583
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
2-(4-chloro-2-methylphenoxy)-N-[2-(methylamino)ethyl]acetamide
CID 119499872
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
2-(4-chloro-2-methylphenoxy)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119504547
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021089

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate (CID 29155553) is ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)COC(=O)COc1ccc(Cl)cc1C.
What is the InChIKey of ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate?
The InChIKey is DRBOXXPHALWPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO6/c1-3-23-16(21)5-4-8-19-15(20)10-25-17(22)11-24-14-7-6-13(18)9-12(14)2/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate?
ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate has a molecular weight of 371.82 g/mol, XLogP of 2.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate is sourced from PubChem (CID 29155553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).