3-[2-(4-bromophenyl)ethoxy]propanoic acid

C11H13BrO3 — CID 68701118

IUPAC3-[2-(4-bromophenyl)ethoxy]propanoic acid
SMILESO=C(O)CCOCCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3/c12-10-3-1-9(2-4-10)5-7-15-8-6-11(13)14/h1-4H,5-8H2,(H,13,14)
InChIKeyIUDNVOMNHGTIGI-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.48
Rot. Bonds6

About 3-[2-(4-bromophenyl)ethoxy]propanoic acid

3-[2-(4-bromophenyl)ethoxy]propanoic acid (PubChem CID 68701118) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)ethoxy]propanoic acid
PubChem CID68701118
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name3-[2-(4-bromophenyl)ethoxy]propanoic acid
SMILESO=C(O)CCOCCc1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3/c12-10-3-1-9(2-4-10)5-7-15-8-6-11(13)14/h1-4H,5-8H2,(H,13,14)
InChIKeyIUDNVOMNHGTIGI-UHFFFAOYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)ethoxy]propanoic acid?
The IUPAC name of 3-[2-(4-bromophenyl)ethoxy]propanoic acid (CID 68701118) is 3-[2-(4-bromophenyl)ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-(4-bromophenyl)ethoxy]propanoic acid?
The canonical SMILES for 3-[2-(4-bromophenyl)ethoxy]propanoic acid is O=C(O)CCOCCc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)ethoxy]propanoic acid?
The InChIKey is IUDNVOMNHGTIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c12-10-3-1-9(2-4-10)5-7-15-8-6-11(13)14/h1-4H,5-8H2,(H,13,14).
What are the key properties of 3-[2-(4-bromophenyl)ethoxy]propanoic acid?
3-[2-(4-bromophenyl)ethoxy]propanoic acid has a molecular weight of 273.13 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)ethoxy]propanoic acid is sourced from PubChem (CID 68701118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).