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

C16H14N2O3 — CID 54757620

IUPAC3-[4-[2-(2-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid
SMILESCOc1nccc(C#Cc2ccc(CCC(=O)O)cc2)n1
InChIInChI=1S/C16H14N2O3/c1-21-16-17-11-10-14(18-16)8-6-12-2-4-13(5-3-12)7-9-15(19)20/h2-5,10-11H,7,9H2,1H3,(H,19,20)
InChIKeyQYLXOZFONJBCMI-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.90
Rot. Bonds4

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

3-[4-[2-(2-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid (PubChem CID 54757620) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[4-[2-(2-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid
PubChem CID54757620
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-[4-[2-(2-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid
SMILESCOc1nccc(C#Cc2ccc(CCC(=O)O)cc2)n1
InChIInChI=1S/C16H14N2O3/c1-21-16-17-11-10-14(18-16)8-6-12-2-4-13(5-3-12)7-9-15(19)20/h2-5,10-11H,7,9H2,1H3,(H,19,20)
InChIKeyQYLXOZFONJBCMI-UHFFFAOYSA-N
XLogP1.90
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid (CID 54757620) is 3-[4-[2-(2-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid is COc1nccc(C#Cc2ccc(CCC(=O)O)cc2)n1.
What is the InChIKey of 3-[4-[2-(2-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid?
The InChIKey is QYLXOZFONJBCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-21-16-17-11-10-14(18-16)8-6-12-2-4-13(5-3-12)7-9-15(19)20/h2-5,10-11H,7,9H2,1H3,(H,19,20).
What are the key properties of 3-[4-[2-(2-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-methoxypyrimidin-4-yl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54757620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).