ethyl 2-(4-bromo-2-formylphenoxy)pentanoate

C14H17BrO4 — CID 83041354

IUPACethyl 2-(4-bromo-2-formylphenoxy)pentanoate
SMILESCCCC(Oc1ccc(Br)cc1C=O)C(=O)OCC
InChIInChI=1S/C14H17BrO4/c1-3-5-13(14(17)18-4-2)19-12-7-6-11(15)8-10(12)9-16/h6-9,13H,3-5H2,1-2H3
InChIKeyADIRTYAYOQHRDR-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.37
Rot. Bonds7

About ethyl 2-(4-bromo-2-formylphenoxy)pentanoate

ethyl 2-(4-bromo-2-formylphenoxy)pentanoate (PubChem CID 83041354) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-formylphenoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-formylphenoxy)pentanoate
PubChem CID83041354
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Nameethyl 2-(4-bromo-2-formylphenoxy)pentanoate
SMILESCCCC(Oc1ccc(Br)cc1C=O)C(=O)OCC
InChIInChI=1S/C14H17BrO4/c1-3-5-13(14(17)18-4-2)19-12-7-6-11(15)8-10(12)9-16/h6-9,13H,3-5H2,1-2H3
InChIKeyADIRTYAYOQHRDR-UHFFFAOYSA-N
XLogP3.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-bromo-2-formylphenoxy)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-heptan-4-yloxybenzaldehyde
CID 89176565
ethyl 2-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83040549
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethyl 2-(2-bromo-6-formylphenoxy)pentanoate
CID 83041566
ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
ethyl 2-(2-acetyl-4-bromophenoxy)butanoate
CID 64661751
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)butanoate
CID 112620595
2-(4-bromo-2-formylphenoxy)-N-butan-2-ylpropanamide
CID 43112259
(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide
CID 28834154
ethyl 2-(5-bromo-2-fluorophenoxy)butanoate
CID 114671561
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-formylphenoxy)pentanoate?
The IUPAC name of ethyl 2-(4-bromo-2-formylphenoxy)pentanoate (CID 83041354) is ethyl 2-(4-bromo-2-formylphenoxy)pentanoate.
What is the SMILES notation for ethyl 2-(4-bromo-2-formylphenoxy)pentanoate?
The canonical SMILES for ethyl 2-(4-bromo-2-formylphenoxy)pentanoate is CCCC(Oc1ccc(Br)cc1C=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-bromo-2-formylphenoxy)pentanoate?
The InChIKey is ADIRTYAYOQHRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-3-5-13(14(17)18-4-2)19-12-7-6-11(15)8-10(12)9-16/h6-9,13H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-2-formylphenoxy)pentanoate?
ethyl 2-(4-bromo-2-formylphenoxy)pentanoate has a molecular weight of 329.19 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-formylphenoxy)pentanoate is sourced from PubChem (CID 83041354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).