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

C22H17NO3 — CID 54757733

IUPAC3-[4-[2-(2-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccnc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C22H17NO3/c24-22(25)13-12-18-8-6-17(7-9-18)10-11-19-14-15-23-21(16-19)26-20-4-2-1-3-5-20/h1-9,14-16H,12-13H2,(H,24,25)
InChIKeyRHQDCOIZYRTXGB-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.29
Rot. Bonds5

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

3-[4-[2-(2-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid (PubChem CID 54757733) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[4-[2-(2-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid
PubChem CID54757733
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name3-[4-[2-(2-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C#Cc2ccnc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C22H17NO3/c24-22(25)13-12-18-8-6-17(7-9-18)10-11-19-14-15-23-21(16-19)26-20-4-2-1-3-5-20/h1-9,14-16H,12-13H2,(H,24,25)
InChIKeyRHQDCOIZYRTXGB-UHFFFAOYSA-N
XLogP4.29
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.29
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-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid (CID 54757733) is 3-[4-[2-(2-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid is O=C(O)CCc1ccc(C#Cc2ccnc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 3-[4-[2-(2-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid?
The InChIKey is RHQDCOIZYRTXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c24-22(25)13-12-18-8-6-17(7-9-18)10-11-19-14-15-23-21(16-19)26-20-4-2-1-3-5-20/h1-9,14-16H,12-13H2,(H,24,25).
What are the key properties of 3-[4-[2-(2-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid?
3-[4-[2-(2-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid has a molecular weight of 343.38 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-phenoxy-4-pyridinyl)ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54757733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).