ethyl 4-(4-chloro-2-methylphenoxy)butanoate

C13H17ClO3 — CID 25286

IUPACethyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCCOC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyXNKARWLGLZGMGX-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.37
Rot. Bonds6

About ethyl 4-(4-chloro-2-methylphenoxy)butanoate

ethyl 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 25286) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID25286
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Nameethyl 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCCOC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3
InChIKeyXNKARWLGLZGMGX-UHFFFAOYSA-N
XLogP3.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate
CID 91657428
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
2-(dimethylamino)ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 169177778
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2517583
3-(4-chloro-2-methylphenoxy)propanehydrazide
CID 63574293
ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate
CID 29155553
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 9019075
ethyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43365233
1-O-butyl 5-O-(4-chloro-2-methylphenyl) pentanedioate
CID 91708642

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of ethyl 4-(4-chloro-2-methylphenoxy)butanoate (CID 25286) is ethyl 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for ethyl 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for ethyl 4-(4-chloro-2-methylphenoxy)butanoate is CCOC(=O)CCCOc1ccc(Cl)cc1C.
What is the InChIKey of ethyl 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is XNKARWLGLZGMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of ethyl 4-(4-chloro-2-methylphenoxy)butanoate?
ethyl 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 256.73 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 25286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).