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

C17H13ClO2 — CID 58319121

IUPAC3-[4-[2-(2-chlorophenyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccccc2Cl)cc1
InChIInChI=1S/C17H13ClO2/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)
InChIKeyUKTPCVVZVZQWEB-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.76
Rot. Bonds3

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

3-[4-[2-(2-chlorophenyl)ethynyl]phenyl]propanoic acid (PubChem CID 58319121) has the molecular formula C17H13ClO2 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-[4-[2-(2-chlorophenyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-chlorophenyl)ethynyl]phenyl]propanoic acid
PubChem CID58319121
Molecular FormulaC17H13ClO2
Molecular Weight284.74 g/mol
Exact Mass284.06
IUPAC Name3-[4-[2-(2-chlorophenyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccccc2Cl)cc1
InChIInChI=1S/C17H13ClO2/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)
InChIKeyUKTPCVVZVZQWEB-UHFFFAOYSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.76
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-chlorophenyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-chlorophenyl)ethynyl]phenyl]propanoic acid (CID 58319121) is 3-[4-[2-(2-chlorophenyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-chlorophenyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-chlorophenyl)ethynyl]phenyl]propanoic acid is O=C(O)CCc1ccc(C#Cc2ccccc2Cl)cc1.
What is the InChIKey of 3-[4-[2-(2-chlorophenyl)ethynyl]phenyl]propanoic acid?
The InChIKey is UKTPCVVZVZQWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2/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-chlorophenyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2-chlorophenyl)ethynyl]phenyl]propanoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.76, 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-chlorophenyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 58319121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).