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

C17H15NO3 — CID 54757732

IUPAC3-[4-[2-(2-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESCOc1cc(C#Cc2ccc(CCC(=O)O)cc2)ccn1
InChIInChI=1S/C17H15NO3/c1-21-16-12-15(10-11-18-16)7-6-13-2-4-14(5-3-13)8-9-17(19)20/h2-5,10-12H,8-9H2,1H3,(H,19,20)
InChIKeyIAGIKUMNVFEAKO-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.51
Rot. Bonds4

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

3-[4-[2-(2-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid (PubChem CID 54757732) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[4-[2-(2-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid
PubChem CID54757732
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name3-[4-[2-(2-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESCOc1cc(C#Cc2ccc(CCC(=O)O)cc2)ccn1
InChIInChI=1S/C17H15NO3/c1-21-16-12-15(10-11-18-16)7-6-13-2-4-14(5-3-13)8-9-17(19)20/h2-5,10-12H,8-9H2,1H3,(H,19,20)
InChIKeyIAGIKUMNVFEAKO-UHFFFAOYSA-N
XLogP2.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid (CID 54757732) is 3-[4-[2-(2-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid is COc1cc(C#Cc2ccc(CCC(=O)O)cc2)ccn1.
What is the InChIKey of 3-[4-[2-(2-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The InChIKey is IAGIKUMNVFEAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-21-16-12-15(10-11-18-16)7-6-13-2-4-14(5-3-13)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-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-methoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54757732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).