2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene

C26H24F2 — CID 90364051

IUPAC2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
SMILESCCCCc1ccc(-c2ccc(C#Cc3c(F)cc(CC)cc3F)cc2)cc1
InChIInChI=1S/C26H24F2/c1-3-5-6-20-7-12-22(13-8-20)23-14-9-21(10-15-23)11-16-24-25(27)17-19(4-2)18-26(24)28/h7-10,12-15,17-18H,3-6H2,1-2H3
InChIKeyKNAOVELIUWFZJY-UHFFFAOYSA-N
MW374.47 g/mol
LogP6.94
Rot. Bonds5

About 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene

2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene (PubChem CID 90364051) has the molecular formula C26H24F2 and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
PubChem CID90364051
Molecular FormulaC26H24F2
Molecular Weight374.47 g/mol
Exact Mass374.18
IUPAC Name2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
SMILESCCCCc1ccc(-c2ccc(C#Cc3c(F)cc(CC)cc3F)cc2)cc1
InChIInChI=1S/C26H24F2/c1-3-5-6-20-7-12-22(13-8-20)23-14-9-21(10-15-23)11-16-24-25(27)17-19(4-2)18-26(24)28/h7-10,12-15,17-18H,3-6H2,1-2H3
InChIKeyKNAOVELIUWFZJY-UHFFFAOYSA-N
XLogP6.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683143
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 67683140
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 170900221
1,3-difluoro-2-[2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethynyl]-5-pentylbenzene
CID 102430609
[4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene
CID 135130201
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene?
The IUPAC name of 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene (CID 90364051) is 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene.
What is the SMILES notation for 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene?
The canonical SMILES for 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene is CCCCc1ccc(-c2ccc(C#Cc3c(F)cc(CC)cc3F)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene?
The InChIKey is KNAOVELIUWFZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2/c1-3-5-6-20-7-12-22(13-8-20)23-14-9-21(10-15-23)11-16-24-25(27)17-19(4-2)18-26(24)28/h7-10,12-15,17-18H,3-6H2,1-2H3.
What are the key properties of 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene?
2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene has a molecular weight of 374.47 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene is sourced from PubChem (CID 90364051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).