ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate

C13H15BrO4 — CID 18918343

IUPACethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CBr)cc1C
InChIInChI=1S/C13H15BrO4/c1-3-17-13(16)8-18-12-5-4-10(6-9(12)2)11(15)7-14/h4-6H,3,7-8H2,1-2H3
InChIKeyJAKIAIXVCKTDCJ-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.51
Rot. Bonds6

About ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate

ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate (PubChem CID 18918343) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
PubChem CID18918343
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Nameethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CBr)cc1C
InChIInChI=1S/C13H15BrO4/c1-3-17-13(16)8-18-12-5-4-10(6-9(12)2)11(15)7-14/h4-6H,3,7-8H2,1-2H3
InChIKeyJAKIAIXVCKTDCJ-UHFFFAOYSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.51
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

2-bromo-1-(4-ethoxy-3-methylphenyl)ethanone
CID 82482827
ethyl 2-[5-(2-bromoacetyl)-2-(2-ethoxy-2-oxoethoxy)-N-methylsulfonylanilino]acetate
CID 87323145
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
2-[4-(2-aminoacetyl)-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
CID 23356773
1-(4-ethoxy-3-methylphenyl)-2-sulfanylethanone
CID 116829864
ethyl 2-[4-(2-bromoacetyl)-2,5-difluorophenoxy]acetate
CID 18620132
ethyl 2-[4-(2-aminoacetyl)-2-ethylsulfanylphenoxy]acetate
CID 67246039
4-[3-chloro-4-(2-ethoxy-2-oxoethoxy)phenyl]-4-oxobutanoic acid
CID 14878288

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate (CID 18918343) is ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(C(=O)CBr)cc1C.
What is the InChIKey of ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate?
The InChIKey is JAKIAIXVCKTDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-3-17-13(16)8-18-12-5-4-10(6-9(12)2)11(15)7-14/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate?
ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate has a molecular weight of 315.16 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-bromoacetyl)-2-methylphenoxy]acetate is sourced from PubChem (CID 18918343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).