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

C28H24F2 — CID 54272628

IUPAC5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
SMILESCCCCc1ccc(C#Cc2cc(F)c(C#Cc3ccc(CC)cc3)c(F)c2)cc1
InChIInChI=1S/C28H24F2/c1-3-5-6-22-11-13-23(14-12-22)15-16-25-19-27(29)26(28(30)20-25)18-17-24-9-7-21(4-2)8-10-24/h7-14,19-20H,3-6H2,1-2H3
InChIKeyRLFMJLKUDLHAOX-UHFFFAOYSA-N
MW398.50 g/mol
LogP6.67
Rot. Bonds4

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

5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene (PubChem CID 54272628) has the molecular formula C28H24F2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
PubChem CID54272628
Molecular FormulaC28H24F2
Molecular Weight398.50 g/mol
Exact Mass398.18
IUPAC Name5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
SMILESCCCCc1ccc(C#Cc2cc(F)c(C#Cc3ccc(CC)cc3)c(F)c2)cc1
InChIInChI=1S/C28H24F2/c1-3-5-6-22-11-13-23(14-12-22)15-16-25-19-27(29)26(28(30)20-25)18-17-24-9-7-21(4-2)8-10-24/h7-14,19-20H,3-6H2,1-2H3
InChIKeyRLFMJLKUDLHAOX-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 56.67
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

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-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003
5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 170900221
3-[2,6-difluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]prop-2-ynenitrile
CID 163511133
2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 139757238
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139857736
1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112225
5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683143
[4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene
CID 135130201

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene?
The IUPAC name of 5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene (CID 54272628) is 5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene is CCCCc1ccc(C#Cc2cc(F)c(C#Cc3ccc(CC)cc3)c(F)c2)cc1.
What is the InChIKey of 5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene?
The InChIKey is RLFMJLKUDLHAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2/c1-3-5-6-22-11-13-23(14-12-22)15-16-25-19-27(29)26(28(30)20-25)18-17-24-9-7-21(4-2)8-10-24/h7-14,19-20H,3-6H2,1-2H3.
What are the key properties of 5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene?
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene has a molecular weight of 398.50 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene is sourced from PubChem (CID 54272628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).