1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene

C25H19F — CID 22112182

IUPAC1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
SMILESCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3F)cc2)cc1
InChIInChI=1S/C25H19F/c1-3-20-5-7-21(8-6-20)9-10-22-11-13-23(14-12-22)15-17-24-16-4-19(2)18-25(24)26/h4-8,11-14,16,18H,3H2,1-2H3
InChIKeyKAOTVCNIOHJOGC-UHFFFAOYSA-N
MW338.43 g/mol
LogP5.50
Rot. Bonds1

About 1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene

1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene (PubChem CID 22112182) has the molecular formula C25H19F and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
PubChem CID22112182
Molecular FormulaC25H19F
Molecular Weight338.43 g/mol
Exact Mass338.15
IUPAC Name1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
SMILESCCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3F)cc2)cc1
InChIInChI=1S/C25H19F/c1-3-20-5-7-21(8-6-20)9-10-22-11-13-23(14-12-22)15-17-24-16-4-19(2)18-25(24)26/h4-8,11-14,16,18H,3H2,1-2H3
InChIKeyKAOTVCNIOHJOGC-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.43
LogP ≤ 55.50
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

4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344
1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112309
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
2,4-dimethyl-1-[2-(4-methylphenyl)ethynyl]benzene;1-[2-(4-ethylphenyl)ethynyl]-2,4-dimethylbenzene
CID 158296087
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene
CID 22922848
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 22112244
2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91012737
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene
CID 130454231

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene?
The IUPAC name of 1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene (CID 22112182) is 1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene.
What is the SMILES notation for 1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene?
The canonical SMILES for 1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene is CCc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3F)cc2)cc1.
What is the InChIKey of 1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene?
The InChIKey is KAOTVCNIOHJOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F/c1-3-20-5-7-21(8-6-20)9-10-22-11-13-23(14-12-22)15-17-24-16-4-19(2)18-25(24)26/h4-8,11-14,16,18H,3H2,1-2H3.
What are the key properties of 1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene?
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene has a molecular weight of 338.43 g/mol, XLogP of 5.50, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene is sourced from PubChem (CID 22112182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).