ethyl 4-(2-bromophenoxy)butanoate

C12H15BrO3 — CID 15070114

IUPACethyl 4-(2-bromophenoxy)butanoate
SMILESCCOC(=O)CCCOc1ccccc1Br
InChIInChI=1S/C12H15BrO3/c1-2-15-12(14)8-5-9-16-11-7-4-3-6-10(11)13/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyBGZHEWUHLQBEIJ-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.17
Rot. Bonds6

About ethyl 4-(2-bromophenoxy)butanoate

ethyl 4-(2-bromophenoxy)butanoate (PubChem CID 15070114) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is ethyl 4-(2-bromophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-bromophenoxy)butanoate
PubChem CID15070114
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Nameethyl 4-(2-bromophenoxy)butanoate
SMILESCCOC(=O)CCCOc1ccccc1Br
InChIInChI=1S/C12H15BrO3/c1-2-15-12(14)8-5-9-16-11-7-4-3-6-10(11)13/h3-4,6-7H,2,5,8-9H2,1H3
InChIKeyBGZHEWUHLQBEIJ-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-bromophenoxy)butanoate 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

ethyl 9-(3-bromo-2-methylphenoxy)nonanoate
CID 170321461
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
ethyl 4-(2-bromo-4-chlorophenoxy)butanoate
CID 91657428
N-(1-aminopropan-2-yl)-4-(2-bromophenoxy)-N-methylbutanamide
CID 119584005
ethyl 4-[(2-amino-3-pyridinyl)oxy]butanoate
CID 18796228
4-(2-bromophenoxy)-N'-[2-(2-ethoxyphenoxy)acetyl]butanehydrazide
CID 55738830
3-(2-bromophenoxy)propanehydrazide
CID 61059905
4-(2-bromophenoxy)-1-phenylbutan-1-one
CID 60644532
methyl 5-(3-bromo-2-methylphenoxy)pentanoate
CID 170323620
ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
CID 6460985
ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450
7-(2-bromophenoxy)heptanoic acid
CID 39423766

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromophenoxy)butanoate?
The IUPAC name of ethyl 4-(2-bromophenoxy)butanoate (CID 15070114) is ethyl 4-(2-bromophenoxy)butanoate.
What is the SMILES notation for ethyl 4-(2-bromophenoxy)butanoate?
The canonical SMILES for ethyl 4-(2-bromophenoxy)butanoate is CCOC(=O)CCCOc1ccccc1Br.
What is the InChIKey of ethyl 4-(2-bromophenoxy)butanoate?
The InChIKey is BGZHEWUHLQBEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-2-15-12(14)8-5-9-16-11-7-4-3-6-10(11)13/h3-4,6-7H,2,5,8-9H2,1H3.
What are the key properties of ethyl 4-(2-bromophenoxy)butanoate?
ethyl 4-(2-bromophenoxy)butanoate has a molecular weight of 287.15 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromophenoxy)butanoate is sourced from PubChem (CID 15070114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).