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

C24H15NO — CID 71419198

IUPAC2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESCOc1ccc(C#Cc2ccccc2C#Cc2ccccc2C#N)cc1
InChIInChI=1S/C24H15NO/c1-26-24-16-11-19(12-17-24)10-13-20-6-2-3-7-21(20)14-15-22-8-4-5-9-23(22)18-25/h2-9,11-12,16-17H,1H3
InChIKeyBYTPLTCIZMPDJN-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.37
Rot. Bonds1

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

2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile (PubChem CID 71419198) has the molecular formula C24H15NO and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
PubChem CID71419198
Molecular FormulaC24H15NO
Molecular Weight333.39 g/mol
Exact Mass333.12
IUPAC Name2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESCOc1ccc(C#Cc2ccccc2C#Cc2ccccc2C#N)cc1
InChIInChI=1S/C24H15NO/c1-26-24-16-11-19(12-17-24)10-13-20-6-2-3-7-21(20)14-15-22-8-4-5-9-23(22)18-25/h2-9,11-12,16-17H,1H3
InChIKeyBYTPLTCIZMPDJN-UHFFFAOYSA-N
XLogP4.37
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.37
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

2-[2-(4-methoxyphenyl)ethynyl]benzenediazonium
CID 101251401
2-[2-[2-methoxy-4-[2-[2-methoxy-4-[2-(2-methoxyphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
CID 102074899
2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile
CID 156693057
1-[2-(4-methoxyphenyl)ethynyl]anthracene
CID 12635754
4-methoxy(13C)benzonitrile
CID 175991125
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane
CID 158970449
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
2-(4-methoxyphenyl)ethynyl-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-dimethylsilane
CID 102153351
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
CID 11039418
1-(cyclopropylidenemethyl)-2-[2-(4-methoxyphenyl)ethynyl]benzene
CID 135073387
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The IUPAC name of 2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile (CID 71419198) is 2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile is COc1ccc(C#Cc2ccccc2C#Cc2ccccc2C#N)cc1.
What is the InChIKey of 2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The InChIKey is BYTPLTCIZMPDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO/c1-26-24-16-11-19(12-17-24)10-13-20-6-2-3-7-21(20)14-15-22-8-4-5-9-23(22)18-25/h2-9,11-12,16-17H,1H3.
What are the key properties of 2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile has a molecular weight of 333.39 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 71419198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).