3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid

C24H13NO2 — CID 71419192

IUPAC3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
SMILESN#Cc1ccccc1C#Cc1ccccc1C#Cc1cccc(C(=O)O)c1
InChIInChI=1S/C24H13NO2/c25-17-23-10-4-3-9-21(23)15-14-20-8-2-1-7-19(20)13-12-18-6-5-11-22(16-18)24(26)27/h1-11,16H,(H,26,27)
InChIKeyXNJZJNCLKFKXRK-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.06
Rot. Bonds1

About 3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid

3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid (PubChem CID 71419192) has the molecular formula C24H13NO2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
PubChem CID71419192
Molecular FormulaC24H13NO2
Molecular Weight347.37 g/mol
Exact Mass347.09
IUPAC Name3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
SMILESN#Cc1ccccc1C#Cc1ccccc1C#Cc1cccc(C(=O)O)c1
InChIInChI=1S/C24H13NO2/c25-17-23-10-4-3-9-21(23)15-14-20-8-2-1-7-19(20)13-12-18-6-5-11-22(16-18)24(26)27/h1-11,16H,(H,26,27)
InChIKeyXNJZJNCLKFKXRK-UHFFFAOYSA-N
XLogP4.06
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.06
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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2-[2-(3-aminophenyl)ethynyl]benzonitrile
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3-(2-phenylethynyl)benzoate
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3-(3-hydroxybut-1-ynyl)benzoic acid
CID 122242557
3-(4-carboxybut-1-ynyl)benzoic acid
CID 11031303
3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid
CID 46835128
3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195
5-[3-(2-phenylethynyl)phenoxy]benzene-1,3-dicarboxylic acid
CID 67519915

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid?
The IUPAC name of 3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid (CID 71419192) is 3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid is N#Cc1ccccc1C#Cc1ccccc1C#Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid?
The InChIKey is XNJZJNCLKFKXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13NO2/c25-17-23-10-4-3-9-21(23)15-14-20-8-2-1-7-19(20)13-12-18-6-5-11-22(16-18)24(26)27/h1-11,16H,(H,26,27).
What are the key properties of 3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid?
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid has a molecular weight of 347.37 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 71419192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).