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

C17H15NO2 — CID 54757626

IUPAC3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESCc1cc(C#Cc2ccc(CCC(=O)O)cc2)ccn1
InChIInChI=1S/C17H15NO2/c1-13-12-16(10-11-18-13)7-6-14-2-4-15(5-3-14)8-9-17(19)20/h2-5,10-12H,8-9H2,1H3,(H,19,20)
InChIKeyPRUIPGMGXAMVBJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.81
Rot. Bonds3

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

3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid (PubChem CID 54757626) has the molecular formula C17H15NO2 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
PubChem CID54757626
Molecular FormulaC17H15NO2
Molecular Weight265.31 g/mol
Exact Mass265.11
IUPAC Name3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESCc1cc(C#Cc2ccc(CCC(=O)O)cc2)ccn1
InChIInChI=1S/C17H15NO2/c1-13-12-16(10-11-18-13)7-6-14-2-4-15(5-3-14)8-9-17(19)20/h2-5,10-12H,8-9H2,1H3,(H,19,20)
InChIKeyPRUIPGMGXAMVBJ-UHFFFAOYSA-N
XLogP2.81
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.81
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-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid (CID 54757626) is 3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid is Cc1cc(C#Cc2ccc(CCC(=O)O)cc2)ccn1.
What is the InChIKey of 3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The InChIKey is PRUIPGMGXAMVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2/c1-13-12-16(10-11-18-13)7-6-14-2-4-15(5-3-14)8-9-17(19)20/h2-5,10-12H,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-methyl-4-pyridinyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54757626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).