ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate

C13H17BrO5 — CID 45371599

IUPACethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(CO)cc1OCC
InChIInChI=1S/C13H17BrO5/c1-3-17-11-5-9(7-15)10(14)6-12(11)19-8-13(16)18-4-2/h5-6,15H,3-4,7-8H2,1-2H3
InChIKeyRVPPULFIUFGCAN-UHFFFAOYSA-N
MW333.18 g/mol
LogP2.28
Rot. Bonds7

About ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate

ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate (PubChem CID 45371599) has the molecular formula C13H17BrO5 and a molecular weight of 333.18 g/mol. Its IUPAC name is ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate
PubChem CID45371599
Molecular FormulaC13H17BrO5
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Nameethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate
SMILESCCOC(=O)COc1cc(Br)c(CO)cc1OCC
InChIInChI=1S/C13H17BrO5/c1-3-17-11-5-9(7-15)10(14)6-12(11)19-8-13(16)18-4-2/h5-6,15H,3-4,7-8H2,1-2H3
InChIKeyRVPPULFIUFGCAN-UHFFFAOYSA-N
XLogP2.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]-N-tert-butylacetamide
CID 66529249
(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
CID 893488
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
ethyl 2-[5-chloro-2-ethoxy-4-(2-hydroxyethyl)phenoxy]acetate
CID 18620089
2-methylprop-2-enyl 2-(2-bromo-4,5-diethoxyphenyl)acetate
CID 55476277
ethyl 2-[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599399
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
ethyl 2-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-5-yl)oxy]acetate
CID 166125448
2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide
CID 2240591
N-(2-amino-2-methylpropyl)-2-(2-bromo-4,5-diethoxyphenyl)acetamide
CID 119626386
ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate
CID 86047360
[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methanol
CID 1315850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate (CID 45371599) is ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate is CCOC(=O)COc1cc(Br)c(CO)cc1OCC.
What is the InChIKey of ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate?
The InChIKey is RVPPULFIUFGCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO5/c1-3-17-11-5-9(7-15)10(14)6-12(11)19-8-13(16)18-4-2/h5-6,15H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate?
ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate has a molecular weight of 333.18 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetate is sourced from PubChem (CID 45371599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).