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

C23H19NO2 — CID 54757735

IUPAC3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid
SMILESCc1ccccc1-c1cc(C#Cc2ccc(CCC(=O)O)cc2)ccn1
InChIInChI=1S/C23H19NO2/c1-17-4-2-3-5-21(17)22-16-20(14-15-24-22)11-10-18-6-8-19(9-7-18)12-13-23(25)26/h2-9,14-16H,12-13H2,1H3,(H,25,26)
InChIKeyISQCGRVJAQFEHB-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.47
Rot. Bonds4

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

3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid (PubChem CID 54757735) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid
PubChem CID54757735
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid
SMILESCc1ccccc1-c1cc(C#Cc2ccc(CCC(=O)O)cc2)ccn1
InChIInChI=1S/C23H19NO2/c1-17-4-2-3-5-21(17)22-16-20(14-15-24-22)11-10-18-6-8-19(9-7-18)12-13-23(25)26/h2-9,14-16H,12-13H2,1H3,(H,25,26)
InChIKeyISQCGRVJAQFEHB-UHFFFAOYSA-N
XLogP4.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 6537201
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CID 44263419
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CID 44263422
CID 44263422
CID 44263425
CID 44263425
CID 2053671
CID 2053671
CID 12882186
CID 12882186
CID 12882191
CID 12882191
CID 12904539
CID 12904539
CID 13285830
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CID 13417259
CID 13417259

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid (CID 54757735) is 3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid is Cc1ccccc1-c1cc(C#Cc2ccc(CCC(=O)O)cc2)ccn1.
What is the InChIKey of 3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid?
The InChIKey is ISQCGRVJAQFEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO2/c1-17-4-2-3-5-21(17)22-16-20(14-15-24-22)11-10-18-6-8-19(9-7-18)12-13-23(25)26/h2-9,14-16H,12-13H2,1H3,(H,25,26).
What are the key properties of 3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid?
3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid has a molecular weight of 341.41 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(2-methylphenyl)-4-pyridinyl]ethynyl]phenyl]propanoic acid is sourced from PubChem (CID 54757735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).