ethyl 2-(4-bromophenyl)-2-ethoxyacetate

C12H15BrO3 — CID 12714669

IUPACethyl 2-(4-bromophenyl)-2-ethoxyacetate
SMILESCCOC(=O)C(OCC)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO3/c1-3-15-11(12(14)16-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKeyKQJKXZPZTFSARU-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.09
Rot. Bonds5

About ethyl 2-(4-bromophenyl)-2-ethoxyacetate

ethyl 2-(4-bromophenyl)-2-ethoxyacetate (PubChem CID 12714669) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-ethoxyacetate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-ethoxyacetate
PubChem CID12714669
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Nameethyl 2-(4-bromophenyl)-2-ethoxyacetate
SMILESCCOC(=O)C(OCC)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO3/c1-3-15-11(12(14)16-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKeyKQJKXZPZTFSARU-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate
CID 132528028
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
ethyl 2-(4-bromophenyl)-2-isocyanoacetate
CID 139260188
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
ethyl 2-(4-bromophenyl)-4-methoxybutanoate
CID 143958624
methyl (2R)-2-(4-bromophenyl)-2-[[(2R)-2-ethoxypropanoyl]amino]acetate
CID 94819141
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
(2S)-2-(4-bromophenyl)-5-ethoxy-4-methyl-5-oxopentanoic acid
CID 90185729

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-ethoxyacetate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-ethoxyacetate (CID 12714669) is ethyl 2-(4-bromophenyl)-2-ethoxyacetate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-ethoxyacetate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-ethoxyacetate is CCOC(=O)C(OCC)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-ethoxyacetate?
The InChIKey is KQJKXZPZTFSARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-3-15-11(12(14)16-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-bromophenyl)-2-ethoxyacetate?
ethyl 2-(4-bromophenyl)-2-ethoxyacetate has a molecular weight of 287.15 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-2-ethoxyacetate is sourced from PubChem (CID 12714669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).