tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate

C18H25ClO5 — CID 142439859

IUPACtert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate
SMILESCCOC(=O)Cc1ccc(Cl)cc1OCCCC(=O)OC(C)(C)C
InChIInChI=1S/C18H25ClO5/c1-5-22-17(21)11-13-8-9-14(19)12-15(13)23-10-6-7-16(20)24-18(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyFVDOMWJOETXZDY-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.95
Rot. Bonds8

About tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate

tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate (PubChem CID 142439859) has the molecular formula C18H25ClO5 and a molecular weight of 356.85 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate
PubChem CID142439859
Molecular FormulaC18H25ClO5
Molecular Weight356.85 g/mol
Exact Mass356.14
IUPAC Nametert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate
SMILESCCOC(=O)Cc1ccc(Cl)cc1OCCCC(=O)OC(C)(C)C
InChIInChI=1S/C18H25ClO5/c1-5-22-17(21)11-13-8-9-14(19)12-15(13)23-10-6-7-16(20)24-18(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3
InChIKeyFVDOMWJOETXZDY-UHFFFAOYSA-N
XLogP3.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate
CID 91657428
ditert-butyl 4,6-bis(4-ethoxy-4-oxobutoxy)benzene-1,3-dicarboxylate
CID 11512186
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
undecyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 91699079
ethyl 4-[3-formyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]butanoate
CID 19603699
[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2517583
ethyl 2-[4-chloro-2-(methoxymethyl)phenyl]acetate
CID 156502828
ethyl 2-(2-amino-5-chlorophenoxy)acetate
CID 62305338
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
ethyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43365233

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate?
The IUPAC name of tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate (CID 142439859) is tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate?
The canonical SMILES for tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate is CCOC(=O)Cc1ccc(Cl)cc1OCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate?
The InChIKey is FVDOMWJOETXZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO5/c1-5-22-17(21)11-13-8-9-14(19)12-15(13)23-10-6-7-16(20)24-18(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate?
tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate has a molecular weight of 356.85 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-2-(2-ethoxy-2-oxoethyl)phenoxy]butanoate is sourced from PubChem (CID 142439859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).