ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate

C13H17BrO3 — CID 86047360

IUPACethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate
SMILESCCOC(=O)COc1cc(C)c(Br)c(C)c1C
InChIInChI=1S/C13H17BrO3/c1-5-16-12(15)7-17-11-6-8(2)13(14)10(4)9(11)3/h6H,5,7H2,1-4H3
InChIKeyDOEVNAKUXAUXAA-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.32
Rot. Bonds4

About ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate

ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate (PubChem CID 86047360) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate
PubChem CID86047360
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Nameethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate
SMILESCCOC(=O)COc1cc(C)c(Br)c(C)c1C
InChIInChI=1S/C13H17BrO3/c1-5-16-12(15)7-17-11-6-8(2)13(14)10(4)9(11)3/h6H,5,7H2,1-4H3
InChIKeyDOEVNAKUXAUXAA-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-acetamido-2,3,5-trimethylphenoxy)acetate
CID 5069097
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
ethyl 2-[2-[[2-(4-bromo-2,3,5-trimethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 3368386
ethyl 2-(3,4,5-trimethylphenoxy)acetate
CID 141147627
ethyl 2-(2,5-dimethyl-4-propylphenoxy)acetate
CID 143220496
ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
2-(4-bromo-2,3,5-trimethylphenoxy)-N-[(4-chlorophenyl)methyl]acetamide
CID 5039239
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate?
The IUPAC name of ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate (CID 86047360) is ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate?
The canonical SMILES for ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate is CCOC(=O)COc1cc(C)c(Br)c(C)c1C.
What is the InChIKey of ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate?
The InChIKey is DOEVNAKUXAUXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-5-16-12(15)7-17-11-6-8(2)13(14)10(4)9(11)3/h6H,5,7H2,1-4H3.
What are the key properties of ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate?
ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate has a molecular weight of 301.18 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate is sourced from PubChem (CID 86047360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).