3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid

C17H13BrO2 — CID 58319094

IUPAC3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccccc2Br)cc1
InChIInChI=1S/C17H13BrO2/c18-16-4-2-1-3-15(16)11-9-13-5-7-14(8-6-13)10-12-17(19)20/h1-8H,10,12H2,(H,19,20)
InChIKeyHPQQWSYRKXWEOA-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.87
Rot. Bonds3

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

3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid (PubChem CID 58319094) has the molecular formula C17H13BrO2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid
PubChem CID58319094
Molecular FormulaC17H13BrO2
Molecular Weight329.19 g/mol
Exact Mass328.01
IUPAC Name3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccccc2Br)cc1
InChIInChI=1S/C17H13BrO2/c18-16-4-2-1-3-15(16)11-9-13-5-7-14(8-6-13)10-12-17(19)20/h1-8H,10,12H2,(H,19,20)
InChIKeyHPQQWSYRKXWEOA-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid (CID 58319094) is 3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid is O=C(O)CCc1ccc(C#Cc2ccccc2Br)cc1.
What is the InChIKey of 3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid?
The InChIKey is HPQQWSYRKXWEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2/c18-16-4-2-1-3-15(16)11-9-13-5-7-14(8-6-13)10-12-17(19)20/h1-8H,10,12H2,(H,19,20).
What are the key properties of 3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-bromophenyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 58319094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).