1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene

C25H18F2 — CID 22112430

IUPAC1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3cccc(F)c3F)cc2)cc1
InChIInChI=1S/C25H18F2/c1-2-4-19-7-9-20(10-8-19)11-12-21-13-15-22(16-14-21)17-18-23-5-3-6-24(26)25(23)27/h3,5-10,13-16H,2,4H2,1H3
InChIKeyZVAJWTHLTBHVAE-UHFFFAOYSA-N
MW356.42 g/mol
LogP5.72
Rot. Bonds2

About 1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene

1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene (PubChem CID 22112430) has the molecular formula C25H18F2 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
PubChem CID22112430
Molecular FormulaC25H18F2
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3cccc(F)c3F)cc2)cc1
InChIInChI=1S/C25H18F2/c1-2-4-19-7-9-20(10-8-19)11-12-21-13-15-22(16-14-21)17-18-23-5-3-6-24(26)25(23)27/h3,5-10,13-16H,2,4H2,1H3
InChIKeyZVAJWTHLTBHVAE-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853124
1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene
CID 139618170
1,2-difluoro-3-[4-[2-(4-propylphenyl)ethyl]phenyl]benzene
CID 142739583
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 22112209
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
2,3-difluoro-1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethynyl]benzene
CID 67864568
2,3-difluoro-1-[2-(4-pentylphenyl)ethynyl]-4-(4-propylphenyl)benzene
CID 67865358
2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 123846615
1-(4-phenylbuta-1,3-diynyl)-4-propylbenzene
CID 102100558
2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853434

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene?
The IUPAC name of 1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene (CID 22112430) is 1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene is CCCc1ccc(C#Cc2ccc(C#Cc3cccc(F)c3F)cc2)cc1.
What is the InChIKey of 1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene?
The InChIKey is ZVAJWTHLTBHVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2/c1-2-4-19-7-9-20(10-8-19)11-12-21-13-15-22(16-14-21)17-18-23-5-3-6-24(26)25(23)27/h3,5-10,13-16H,2,4H2,1H3.
What are the key properties of 1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene?
1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene has a molecular weight of 356.42 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 22112430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).