2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile

C23H17NO — CID 122386147

IUPAC2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile
SMILESCc1ccccc1C#Cc1ccccc1COc1ccccc1C#N
InChIInChI=1S/C23H17NO/c1-18-8-2-3-9-19(18)14-15-20-10-4-5-12-22(20)17-25-23-13-7-6-11-21(23)16-24/h2-13H,17H2,1H3
InChIKeyUVUAXMAKKOWUGM-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.85
Rot. Bonds3

About 2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile

2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile (PubChem CID 122386147) has the molecular formula C23H17NO and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile
PubChem CID122386147
Molecular FormulaC23H17NO
Molecular Weight323.40 g/mol
Exact Mass323.13
IUPAC Name2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile
SMILESCc1ccccc1C#Cc1ccccc1COc1ccccc1C#N
InChIInChI=1S/C23H17NO/c1-18-8-2-3-9-19(18)14-15-20-10-4-5-12-22(20)17-25-23-13-7-6-11-21(23)16-24/h2-13H,17H2,1H3
InChIKeyUVUAXMAKKOWUGM-UHFFFAOYSA-N
XLogP4.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
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-cyanophenyl)methoxy]phenyl]boronic acid
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2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid
CID 104825344
2-[[2-(ethylaminomethyl)-6-methylphenoxy]methyl]benzonitrile
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2-methylbenzonitrile
CID 162098401
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
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2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile?
The IUPAC name of 2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile (CID 122386147) is 2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile?
The canonical SMILES for 2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile is Cc1ccccc1C#Cc1ccccc1COc1ccccc1C#N.
What is the InChIKey of 2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile?
The InChIKey is UVUAXMAKKOWUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO/c1-18-8-2-3-9-19(18)14-15-20-10-4-5-12-22(20)17-25-23-13-7-6-11-21(23)16-24/h2-13H,17H2,1H3.
What are the key properties of 2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile?
2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile has a molecular weight of 323.40 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile is sourced from PubChem (CID 122386147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).