1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene

C25H18F2 — CID 22112309

IUPAC1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
SMILESCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)cc2F)cc1
InChIInChI=1S/C25H18F2/c1-3-19-6-8-20(9-7-19)12-14-23-15-13-22(17-25(23)27)11-10-21-5-4-18(2)24(26)16-21/h4-9,13,15-17H,3H2,1-2H3
InChIKeyMLKIFICVNUZGAR-UHFFFAOYSA-N
MW356.42 g/mol
LogP5.64
Rot. Bonds1

About 1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene

1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene (PubChem CID 22112309) has the molecular formula C25H18F2 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
PubChem CID22112309
Molecular FormulaC25H18F2
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
SMILESCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)cc2F)cc1
InChIInChI=1S/C25H18F2/c1-3-19-6-8-20(9-7-19)12-14-23-15-13-22(17-25(23)27)11-10-21-5-4-18(2)24(26)16-21/h4-9,13,15-17H,3H2,1-2H3
InChIKeyMLKIFICVNUZGAR-UHFFFAOYSA-N
XLogP5.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.64
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

2-fluoro-1-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 22112209
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-1-(2-phenylethynyl)benzene
CID 59927833
4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 22112244
2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 123846615
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112421
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112368
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954
2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 91546955
1-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-4-fluoro-2-methylbenzene
CID 102146472

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene?
The IUPAC name of 1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene (CID 22112309) is 1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene is CCc1ccc(C#Cc2ccc(C#Cc3ccc(C)c(F)c3)cc2F)cc1.
What is the InChIKey of 1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene?
The InChIKey is MLKIFICVNUZGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2/c1-3-19-6-8-20(9-7-19)12-14-23-15-13-22(17-25(23)27)11-10-21-5-4-18(2)24(26)16-21/h4-9,13,15-17H,3H2,1-2H3.
What are the key properties of 1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene?
1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene has a molecular weight of 356.42 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 22112309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).