2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile

C23H13NO — CID 71419208

IUPAC2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESN#Cc1ccccc1C#Cc1ccccc1C#Cc1ccccc1O
InChIInChI=1S/C23H13NO/c24-17-22-11-4-3-9-20(22)14-13-18-7-1-2-8-19(18)15-16-21-10-5-6-12-23(21)25/h1-12,25H
InChIKeyNNSSJEJYXZYSFO-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.06
Rot. Bonds

About 2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile

2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile (PubChem CID 71419208) has the molecular formula C23H13NO and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
PubChem CID71419208
Molecular FormulaC23H13NO
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC Name2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESN#Cc1ccccc1C#Cc1ccccc1C#Cc1ccccc1O
InChIInChI=1S/C23H13NO/c24-17-22-11-4-3-9-20(22)14-13-18-7-1-2-8-19(18)15-16-21-10-5-6-12-23(21)25/h1-12,25H
InChIKeyNNSSJEJYXZYSFO-UHFFFAOYSA-N
XLogP4.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The IUPAC name of 2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile (CID 71419208) is 2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile is N#Cc1ccccc1C#Cc1ccccc1C#Cc1ccccc1O.
What is the InChIKey of 2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The InChIKey is NNSSJEJYXZYSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NO/c24-17-22-11-4-3-9-20(22)14-13-18-7-1-2-8-19(18)15-16-21-10-5-6-12-23(21)25/h1-12,25H.
What are the key properties of 2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile has a molecular weight of 319.36 g/mol, XLogP of 4.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 71419208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).