1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene

C26H26F2 — CID 54128812

IUPAC1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene
SMILESCCCCCc1ccc(C#CC(F)=C(F)C#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C26H26F2/c1-3-5-6-8-22-11-15-24(16-12-22)18-20-26(28)25(27)19-17-23-13-9-21(7-4-2)10-14-23/h9-16H,3-8H2,1-2H3
InChIKeyNSVSRUPJLMAUPL-UHFFFAOYSA-N
MW376.49 g/mol
LogP6.93
Rot. Bonds6

About 1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene

1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene (PubChem CID 54128812) has the molecular formula C26H26F2 and a molecular weight of 376.49 g/mol. Its IUPAC name is 1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene
PubChem CID54128812
Molecular FormulaC26H26F2
Molecular Weight376.49 g/mol
Exact Mass376.20
IUPAC Name1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene
SMILESCCCCCc1ccc(C#CC(F)=C(F)C#Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C26H26F2/c1-3-5-6-8-22-11-15-24(16-12-22)18-20-26(28)25(27)19-17-23-13-9-21(7-4-2)10-14-23/h9-16H,3-8H2,1-2H3
InChIKeyNSVSRUPJLMAUPL-UHFFFAOYSA-N
XLogP6.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
CID 54055732
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-(2-fluoroethynyl)-4-pentylbenzene
CID 18960146
1-pentyl-4-[6-(4-propylphenyl)hex-3-en-1,5-diynyl]benzene
CID 54147822
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-(2-bromoethynyl)-4-pentylbenzene
CID 14716422
4-[4-(4-pentylphenyl)phenyl]but-3-yn-2-one
CID 20673193

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene?
The IUPAC name of 1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene (CID 54128812) is 1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene.
What is the SMILES notation for 1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene?
The canonical SMILES for 1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene is CCCCCc1ccc(C#CC(F)=C(F)C#Cc2ccc(CCC)cc2)cc1.
What is the InChIKey of 1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene?
The InChIKey is NSVSRUPJLMAUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2/c1-3-5-6-8-22-11-15-24(16-12-22)18-20-26(28)25(27)19-17-23-13-9-21(7-4-2)10-14-23/h9-16H,3-8H2,1-2H3.
What are the key properties of 1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene?
1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene has a molecular weight of 376.49 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-6-(4-pentylphenyl)hex-3-en-1,5-diynyl]-4-propylbenzene is sourced from PubChem (CID 54128812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).