ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate

C14H17BrO5 — CID 86044059

IUPACethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(O)c(C(=O)CBr)cc1CC
InChIInChI=1S/C14H17BrO5/c1-3-9-5-10(12(17)7-15)11(16)6-13(9)20-8-14(18)19-4-2/h5-6,16H,3-4,7-8H2,1-2H3
InChIKeyGNMVXIKLGHXPLC-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.47
Rot. Bonds7

About ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate

ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate (PubChem CID 86044059) has the molecular formula C14H17BrO5 and a molecular weight of 345.19 g/mol. Its IUPAC name is ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate
PubChem CID86044059
Molecular FormulaC14H17BrO5
Molecular Weight345.19 g/mol
Exact Mass344.03
IUPAC Nameethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate
SMILESCCOC(=O)COc1cc(O)c(C(=O)CBr)cc1CC
InChIInChI=1S/C14H17BrO5/c1-3-9-5-10(12(17)7-15)11(16)6-13(9)20-8-14(18)19-4-2/h5-6,16H,3-4,7-8H2,1-2H3
InChIKeyGNMVXIKLGHXPLC-UHFFFAOYSA-N
XLogP2.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(2-aminoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate
CID 67247191
ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate
CID 18620132
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
CID 18918343
ethyl 2-[2-(bromomethyl)-5-fluorophenoxy]acetate
CID 21035356
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
1-[4-(3-bromopropoxy)-5-ethyl-2-hydroxyphenyl]ethanone
CID 14820100
2-bromo-1-(2-hydroxy-4,5-dimethylphenyl)ethanone
CID 53441682
ethyl 2-(3-bromo-4-hydroxyphenoxy)acetate
CID 57431966
ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate
CID 18620082
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
1-(5-ethoxy-4-ethyl-2-hydroxyphenyl)ethanone
CID 171033647
2-bromo-1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone;1-[2-hydroxy-5-(2-hydroxyethyl)-4-methoxyphenyl]ethanone
CID 160727105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate (CID 86044059) is ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate is CCOC(=O)COc1cc(O)c(C(=O)CBr)cc1CC.
What is the InChIKey of ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate?
The InChIKey is GNMVXIKLGHXPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO5/c1-3-9-5-10(12(17)7-15)11(16)6-13(9)20-8-14(18)19-4-2/h5-6,16H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate?
ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate has a molecular weight of 345.19 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-bromoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate is sourced from PubChem (CID 86044059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).