ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate

C13H17BrO4 — CID 18620082

IUPACethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(CCBr)c(OC)c1
InChIInChI=1S/C13H17BrO4/c1-3-17-13(15)9-18-11-5-4-10(6-7-14)12(8-11)16-2/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyJPFPVIRHRYHUOT-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.57
Rot. Bonds7

About ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate

ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate (PubChem CID 18620082) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate
PubChem CID18620082
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Nameethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(CCBr)c(OC)c1
InChIInChI=1S/C13H17BrO4/c1-3-17-13(15)9-18-11-5-4-10(6-7-14)12(8-11)16-2/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyJPFPVIRHRYHUOT-UHFFFAOYSA-N
XLogP2.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(aminomethyl)-5-methoxyphenoxy]acetate
CID 61267782
4-(2-bromoethyl)-3-methoxybenzamide
CID 123699479
potassium;4-(2-ethoxy-2-oxoethoxy)-2-methoxybenzenesulfonic acid;hydride
CID 173316311
ethyl 2-(3-bromo-4-hydroxyphenoxy)acetate
CID 57431966
3-(4-ethoxy-2-methoxyphenyl)propanoic acid
CID 97034664
ethyl 2-(4-amino-3-methylphenoxy)acetate;hydrochloride
CID 70346506
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
2-amino-5-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 107077178
ethane;ethyl 2-(2,3,4-trimethoxyphenoxy)acetate
CID 144536056
ethyl 2-[3-methoxy-4-[[2-(4-phenoxyphenyl)acetyl]amino]phenoxy]acetate
CID 139985252
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate (CID 18620082) is ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate is CCOC(=O)COc1ccc(CCBr)c(OC)c1.
What is the InChIKey of ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate?
The InChIKey is JPFPVIRHRYHUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-3-17-13(15)9-18-11-5-4-10(6-7-14)12(8-11)16-2/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate?
ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate has a molecular weight of 317.18 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-bromoethyl)-3-methoxyphenoxy]acetate is sourced from PubChem (CID 18620082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).