1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene

C26H19F5 — CID 139799022

IUPAC1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene
SMILESC=CCCCCc1ccc(C#Cc2cc(F)c(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H19F5/c1-2-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-21(27)25(22(28)14-19)20-15-23(29)26(31)24(30)16-20/h2,7-10,13-16H,1,3-6H2
InChIKeyDAFIJIKDFBZXCR-UHFFFAOYSA-N
MW426.43 g/mol
LogP7.35
Rot. Bonds6

About 1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene

1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene (PubChem CID 139799022) has the molecular formula C26H19F5 and a molecular weight of 426.43 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene
PubChem CID139799022
Molecular FormulaC26H19F5
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene
SMILESC=CCCCCc1ccc(C#Cc2cc(F)c(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C26H19F5/c1-2-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-21(27)25(22(28)14-19)20-15-23(29)26(31)24(30)16-20/h2,7-10,13-16H,1,3-6H2
InChIKeyDAFIJIKDFBZXCR-UHFFFAOYSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750868
5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 139799035
1-hex-5-enyl-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 139764887
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
1,3-difluoro-5-[2-(4-pent-4-enylphenyl)ethynyl]-2-(trifluoromethoxy)benzene
CID 139750882
4-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-chloro-2-fluorobenzene
CID 70210129
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388
1-chloro-4-[2-(4-pent-4-enylphenyl)ethynyl]benzene
CID 139750869
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
CID 139799013
1-fluoro-4-non-8-enylbenzene
CID 57222789
1-pent-4-enyl-4-(4-prop-1-ynylphenyl)benzene
CID 19781306
2-fluoro-4-[2-(4-pent-4-enylphenyl)ethynyl]-1-(trifluoromethoxy)benzene
CID 139750900

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene (CID 139799022) is 1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene is C=CCCCCc1ccc(C#Cc2cc(F)c(-c3cc(F)c(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene?
The InChIKey is DAFIJIKDFBZXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5/c1-2-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-21(27)25(22(28)14-19)20-15-23(29)26(31)24(30)16-20/h2,7-10,13-16H,1,3-6H2.
What are the key properties of 1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene?
1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene has a molecular weight of 426.43 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 139799022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).