4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile

C23H13NO — CID 71093897

IUPAC4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc(C#Cc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C23H13NO/c24-17-22-11-9-20(10-12-22)6-5-18-1-3-19(4-2-18)7-8-21-13-15-23(25)16-14-21/h1-4,9-16,25H
InChIKeyHBEJUWASUQWXKL-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.06
Rot. Bonds

About 4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile

4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile (PubChem CID 71093897) has the molecular formula C23H13NO and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
PubChem CID71093897
Molecular FormulaC23H13NO
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC Name4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESN#Cc1ccc(C#Cc2ccc(C#Cc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C23H13NO/c24-17-22-11-9-20(10-12-22)6-5-18-1-3-19(4-2-18)7-8-21-13-15-23(25)16-14-21/h1-4,9-16,25H
InChIKeyHBEJUWASUQWXKL-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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Related Compounds

4-hydroxybenzonitrile
CID 53435365
bis(4-hydroxybenzonitrile);zirconium(2+);dichloride
CID 174392675
4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 47262874
4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene
CID 21472413
bis(4-hydroxybenzonitrile);4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 139038975
2,4-difluorophenol;4-hydroxybenzonitrile
CID 174859454
4-(2-chloroethynyl)phenol
CID 71424753
4-(2-sulfanylethynyl)benzonitrile
CID 101453739
4-hydroxysulfanylbenzonitrile
CID 67172799

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile (CID 71093897) is 4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile is N#Cc1ccc(C#Cc2ccc(C#Cc3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The InChIKey is HBEJUWASUQWXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13NO/c24-17-22-11-9-20(10-12-22)6-5-18-1-3-19(4-2-18)7-8-21-13-15-23(25)16-14-21/h1-4,9-16,25H.
What are the key properties of 4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
4-[2-[4-[2-(4-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 4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 71093897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).