5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene

C24H15F5 — CID 134445114

IUPAC5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene
SMILESCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3cc(F)c(F)c(F)c3)cc2C)cc1
InChIInChI=1S/C24H15F5/c1-14-3-5-16(6-4-14)7-8-17-9-10-18(11-15(17)2)22(27)23(28)19-12-20(25)24(29)21(26)13-19/h3-6,9-13H,1-2H3/b23-22+
InChIKeyOYWCUXLCYPGCDI-GHVJWSGMSA-N
MW398.37 g/mol
LogP6.89
Rot. Bonds2

About 5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene

5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene (PubChem CID 134445114) has the molecular formula C24H15F5 and a molecular weight of 398.37 g/mol. Its IUPAC name is 5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene
PubChem CID134445114
Molecular FormulaC24H15F5
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene
SMILESCc1ccc(C#Cc2ccc(/C(F)=C(\F)c3cc(F)c(F)c(F)c3)cc2C)cc1
InChIInChI=1S/C24H15F5/c1-14-3-5-16(6-4-14)7-8-17-9-10-18(11-15(17)2)22(27)23(28)19-12-20(25)24(29)21(26)13-19/h3-6,9-13H,1-2H3/b23-22+
InChIKeyOYWCUXLCYPGCDI-GHVJWSGMSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-1,2,3-trifluorobenzene
CID 139790731
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
2,3-difluoro-1-methyl-4-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 69096697
1-[2-(3,5-difluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359640
4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-1,2-difluorobenzene
CID 139790652
CID 21359979
CID 21359979
CID 21359958
CID 21359958
1,3-difluoro-5-methyl-2-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene;2-fluoro-1-methyl-4-[2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91320701
methane;1,2,3-trifluoro-5-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 157198263
1-[2-(4-butylphenyl)ethynyl]-4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-2-ethylbenzene
CID 161041232
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene (CID 134445114) is 5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene is Cc1ccc(C#Cc2ccc(/C(F)=C(\F)c3cc(F)c(F)c(F)c3)cc2C)cc1.
What is the InChIKey of 5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene?
The InChIKey is OYWCUXLCYPGCDI-GHVJWSGMSA-N. The full InChI is InChI=1S/C24H15F5/c1-14-3-5-16(6-4-14)7-8-17-9-10-18(11-15(17)2)22(27)23(28)19-12-20(25)24(29)21(26)13-19/h3-6,9-13H,1-2H3/b23-22+.
What are the key properties of 5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene?
5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene has a molecular weight of 398.37 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1,2-difluoro-2-[3-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]ethenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 134445114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).