4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene

C26H24ClF — CID 139730162

IUPAC4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(C#Cc3ccc(Cl)cc3F)cc2)cc1
InChIInChI=1S/C26H24ClF/c1-2-3-4-5-6-20-7-12-22(13-8-20)23-14-9-21(10-15-23)11-16-24-17-18-25(27)19-26(24)28/h7-10,12-15,17-19H,2-6H2,1H3
InChIKeyOVWQPHGXIVPJGH-UHFFFAOYSA-N
MW390.93 g/mol
LogP7.67
Rot. Bonds6

About 4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene

4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene (PubChem CID 139730162) has the molecular formula C26H24ClF and a molecular weight of 390.93 g/mol. Its IUPAC name is 4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
PubChem CID139730162
Molecular FormulaC26H24ClF
Molecular Weight390.93 g/mol
Exact Mass390.16
IUPAC Name4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(C#Cc3ccc(Cl)cc3F)cc2)cc1
InChIInChI=1S/C26H24ClF/c1-2-3-4-5-6-20-7-12-22(13-8-20)23-14-9-21(10-15-23)11-16-24-17-18-25(27)19-26(24)28/h7-10,12-15,17-19H,2-6H2,1H3
InChIKeyOVWQPHGXIVPJGH-UHFFFAOYSA-N
XLogP7.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.93
LogP ≤ 57.67
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

4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
CID 139909517
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569
2,3-difluoro-6-[2-[2-fluoro-4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139847021
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
CID 144975667
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene?
The IUPAC name of 4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene (CID 139730162) is 4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene?
The canonical SMILES for 4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene is CCCCCCc1ccc(-c2ccc(C#Cc3ccc(Cl)cc3F)cc2)cc1.
What is the InChIKey of 4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene?
The InChIKey is OVWQPHGXIVPJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF/c1-2-3-4-5-6-20-7-12-22(13-8-20)23-14-9-21(10-15-23)11-16-24-17-18-25(27)19-26(24)28/h7-10,12-15,17-19H,2-6H2,1H3.
What are the key properties of 4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene?
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene has a molecular weight of 390.93 g/mol, XLogP of 7.67, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 139730162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).