ethyl 3-(4-bromo-2-formylphenoxy)propanoate

C12H13BrO4 — CID 91656144

IUPACethyl 3-(4-bromo-2-formylphenoxy)propanoate
SMILESCCOC(=O)CCOc1ccc(Br)cc1C=O
InChIInChI=1S/C12H13BrO4/c1-2-16-12(15)5-6-17-11-4-3-10(13)7-9(11)8-14/h3-4,7-8H,2,5-6H2,1H3
InChIKeyFLPQMRLDBVYQGS-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.59
Rot. Bonds6

About ethyl 3-(4-bromo-2-formylphenoxy)propanoate

ethyl 3-(4-bromo-2-formylphenoxy)propanoate (PubChem CID 91656144) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2-formylphenoxy)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2-formylphenoxy)propanoate
PubChem CID91656144
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Nameethyl 3-(4-bromo-2-formylphenoxy)propanoate
SMILESCCOC(=O)CCOc1ccc(Br)cc1C=O
InChIInChI=1S/C12H13BrO4/c1-2-16-12(15)5-6-17-11-4-3-10(13)7-9(11)8-14/h3-4,7-8H,2,5-6H2,1H3
InChIKeyFLPQMRLDBVYQGS-UHFFFAOYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate
CID 11393289
ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354
ethyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43365233
2-(4-bromo-2-formylphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 28834277
ethyl 3-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]propanoate
CID 168627432
ethyl 4-[4-bromo-2-(ethylamino)phenoxy]butanoate
CID 163273206
ethyl 2-[3-amino-5-(4-bromo-2-formylphenoxy)phenyl]acetate
CID 143849668
5-bromo-2-(3-methylbutoxy)benzaldehyde
CID 3816179
5-bromo-2-[2-(2,6-dimethylphenoxy)ethoxy]benzaldehyde
CID 20993241
5-bromo-2-(3-fluoropropoxy)benzaldehyde
CID 81106104
(4-bromo-2-formylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012866

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-2-formylphenoxy)propanoate?
The IUPAC name of ethyl 3-(4-bromo-2-formylphenoxy)propanoate (CID 91656144) is ethyl 3-(4-bromo-2-formylphenoxy)propanoate.
What is the SMILES notation for ethyl 3-(4-bromo-2-formylphenoxy)propanoate?
The canonical SMILES for ethyl 3-(4-bromo-2-formylphenoxy)propanoate is CCOC(=O)CCOc1ccc(Br)cc1C=O.
What is the InChIKey of ethyl 3-(4-bromo-2-formylphenoxy)propanoate?
The InChIKey is FLPQMRLDBVYQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-2-16-12(15)5-6-17-11-4-3-10(13)7-9(11)8-14/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(4-bromo-2-formylphenoxy)propanoate?
ethyl 3-(4-bromo-2-formylphenoxy)propanoate has a molecular weight of 301.14 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-2-formylphenoxy)propanoate is sourced from PubChem (CID 91656144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).