4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene

C24H18F2 — CID 139799047

IUPAC4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
SMILESC=CCCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C24H18F2/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-23(25)24(26)17-22/h2,5-8,11-17H,1,3-4H2
InChIKeyXGVIAHDYQJLVNG-UHFFFAOYSA-N
MW344.40 g/mol
LogP6.15
Rot. Bonds4

About 4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene

4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene (PubChem CID 139799047) has the molecular formula C24H18F2 and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
PubChem CID139799047
Molecular FormulaC24H18F2
Molecular Weight344.40 g/mol
Exact Mass344.14
IUPAC Name4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
SMILESC=CCCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C24H18F2/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-23(25)24(26)17-22/h2,5-8,11-17H,1,3-4H2
InChIKeyXGVIAHDYQJLVNG-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.40
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
CID 70210129
5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 139799035
1-[2-(4-but-3-enylphenyl)ethynyl]-4-chloro-2-fluorobenzene
CID 139730121
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388
1-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 139764850
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
CID 139799013
1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene
CID 139799022
4-(4-but-3-enylphenyl)-2-fluoro-1-(trifluoromethyl)benzene
CID 139764150
1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750868
5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine
CID 19380417
1-but-3-enyl-4-(4-fluorophenyl)benzene
CID 59812328

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene?
The IUPAC name of 4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene (CID 139799047) is 4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene is C=CCCc1ccc(C#Cc2ccc(-c3ccc(F)c(F)c3)cc2)cc1.
What is the InChIKey of 4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene?
The InChIKey is XGVIAHDYQJLVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2/c1-2-3-4-18-5-7-19(8-6-18)9-10-20-11-13-21(14-12-20)22-15-16-23(25)24(26)17-22/h2,5-8,11-17H,1,3-4H2.
What are the key properties of 4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene?
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene has a molecular weight of 344.40 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene is sourced from PubChem (CID 139799047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).