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

C22H17NO2 — CID 54757734

IUPAC3-[4-[2-(2-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccnc(-c3ccccc3)c2)cc1
InChIInChI=1S/C22H17NO2/c24-22(25)13-12-18-8-6-17(7-9-18)10-11-19-14-15-23-21(16-19)20-4-2-1-3-5-20/h1-9,14-16H,12-13H2,(H,24,25)
InChIKeyIWVBSMUDXKFSGU-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.17
Rot. Bonds4

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

3-[4-[2-(2-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid (PubChem CID 54757734) has the molecular formula C22H17NO2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[4-[2-(2-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
PubChem CID54757734
Molecular FormulaC22H17NO2
Molecular Weight327.38 g/mol
Exact Mass327.13
IUPAC Name3-[4-[2-(2-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccnc(-c3ccccc3)c2)cc1
InChIInChI=1S/C22H17NO2/c24-22(25)13-12-18-8-6-17(7-9-18)10-11-19-14-15-23-21(16-19)20-4-2-1-3-5-20/h1-9,14-16H,12-13H2,(H,24,25)
InChIKeyIWVBSMUDXKFSGU-UHFFFAOYSA-N
XLogP4.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid (CID 54757734) is 3-[4-[2-(2-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid is O=C(O)CCc1ccc(C#Cc2ccnc(-c3ccccc3)c2)cc1.
What is the InChIKey of 3-[4-[2-(2-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The InChIKey is IWVBSMUDXKFSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2/c24-22(25)13-12-18-8-6-17(7-9-18)10-11-19-14-15-23-21(16-19)20-4-2-1-3-5-20/h1-9,14-16H,12-13H2,(H,24,25).
What are the key properties of 3-[4-[2-(2-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-phenyl-4-pyridinyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54757734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).