3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid

C17H14FNO2 — CID 54757518

IUPAC3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESCc1cnc(F)c(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C17H14FNO2/c1-12-10-15(17(18)19-11-12)8-6-13-2-4-14(5-3-13)7-9-16(20)21/h2-5,10-11H,7,9H2,1H3,(H,20,21)
InChIKeyRONMIEGYFXCWGN-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.95
Rot. Bonds3

About 3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid

3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid (PubChem CID 54757518) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid
PubChem CID54757518
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESCc1cnc(F)c(C#Cc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C17H14FNO2/c1-12-10-15(17(18)19-11-12)8-6-13-2-4-14(5-3-13)7-9-16(20)21/h2-5,10-11H,7,9H2,1H3,(H,20,21)
InChIKeyRONMIEGYFXCWGN-UHFFFAOYSA-N
XLogP2.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid (CID 54757518) is 3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid is Cc1cnc(F)c(C#Cc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid?
The InChIKey is RONMIEGYFXCWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2/c1-12-10-15(17(18)19-11-12)8-6-13-2-4-14(5-3-13)7-9-16(20)21/h2-5,10-11H,7,9H2,1H3,(H,20,21).
What are the key properties of 3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid has a molecular weight of 283.30 g/mol, XLogP of 2.95, 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-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54757518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).