4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid

C26H16FNO2 — CID 67335543

IUPAC4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1C#Cc1cccc(-c2cccnc2)c1
InChIInChI=1S/C26H16FNO2/c27-24-11-8-19(9-12-24)21-10-13-25(26(29)30)22(16-21)7-6-18-3-1-4-20(15-18)23-5-2-14-28-17-23/h1-5,8-17H,(H,29,30)
InChIKeyFKZTUEADEYOBFE-UHFFFAOYSA-N
MW393.42 g/mol
LogP5.65
Rot. Bonds3

About 4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid

4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid (PubChem CID 67335543) has the molecular formula C26H16FNO2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid
PubChem CID67335543
Molecular FormulaC26H16FNO2
Molecular Weight393.42 g/mol
Exact Mass393.12
IUPAC Name4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1C#Cc1cccc(-c2cccnc2)c1
InChIInChI=1S/C26H16FNO2/c27-24-11-8-19(9-12-24)21-10-13-25(26(29)30)22(16-21)7-6-18-3-1-4-20(15-18)23-5-2-14-28-17-23/h1-5,8-17H,(H,29,30)
InChIKeyFKZTUEADEYOBFE-UHFFFAOYSA-N
XLogP5.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.42
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid (CID 67335543) is 4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid is O=C(O)c1ccc(-c2ccc(F)cc2)cc1C#Cc1cccc(-c2cccnc2)c1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid?
The InChIKey is FKZTUEADEYOBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16FNO2/c27-24-11-8-19(9-12-24)21-10-13-25(26(29)30)22(16-21)7-6-18-3-1-4-20(15-18)23-5-2-14-28-17-23/h1-5,8-17H,(H,29,30).
What are the key properties of 4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid?
4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid has a molecular weight of 393.42 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[2-(3-pyridin-3-ylphenyl)ethynyl]benzoic acid is sourced from PubChem (CID 67335543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).