2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile

C22H13F2NO — CID 59698412

IUPAC2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile
SMILESCOc1ccc(-c2ccc(C#Cc3cc(F)c(C#N)c(F)c3)cc2)cc1
InChIInChI=1S/C22H13F2NO/c1-26-19-10-8-18(9-11-19)17-6-4-15(5-7-17)2-3-16-12-21(23)20(14-25)22(24)13-16/h4-13H,1H3
InChIKeyRQRHOQIQNRFNSM-UHFFFAOYSA-N
MW345.35 g/mol
LogP4.91
Rot. Bonds2

About 2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile

2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile (PubChem CID 59698412) has the molecular formula C22H13F2NO and a molecular weight of 345.35 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile
PubChem CID59698412
Molecular FormulaC22H13F2NO
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile
SMILESCOc1ccc(-c2ccc(C#Cc3cc(F)c(C#N)c(F)c3)cc2)cc1
InChIInChI=1S/C22H13F2NO/c1-26-19-10-8-18(9-11-19)17-6-4-15(5-7-17)2-3-16-12-21(23)20(14-25)22(24)13-16/h4-13H,1H3
InChIKeyRQRHOQIQNRFNSM-UHFFFAOYSA-N
XLogP4.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2-(2,6-difluoro-4-methoxyphenyl)ethynyl]phenyl]benzonitrile
CID 59698409
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
4-[3-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]benzenethiol
CID 145312797
4-methoxy(13C)benzonitrile
CID 175991125
2,6-difluoro-4-(4-methylphenyl)benzonitrile
CID 20714839
(1Z,3Z,5Z,7Z)-1,2,5,6-tetrakis(4-methoxyphenyl)-3,4,7,8-tetrakis[2-(4-methoxyphenyl)ethynyl]cycloocta-1,3,5,7-tetraene
CID 101073094
2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile
CID 54027574
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
CID 11039418
[4-(4-cyano-3,5-difluorophenyl)phenyl] formate
CID 121327810

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile?
The IUPAC name of 2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile (CID 59698412) is 2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile?
The canonical SMILES for 2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile is COc1ccc(-c2ccc(C#Cc3cc(F)c(C#N)c(F)c3)cc2)cc1.
What is the InChIKey of 2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile?
The InChIKey is RQRHOQIQNRFNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2NO/c1-26-19-10-8-18(9-11-19)17-6-4-15(5-7-17)2-3-16-12-21(23)20(14-25)22(24)13-16/h4-13H,1H3.
What are the key properties of 2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile?
2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile has a molecular weight of 345.35 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 59698412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).