[4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene

C25H22F2N2 — CID 135130201

IUPAC[4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene
SMILESCCCc1ccc(/N=N/c2ccc(C#Cc3c(F)cc(CC)cc3F)cc2)cc1
InChIInChI=1S/C25H22F2N2/c1-3-5-19-6-11-21(12-7-19)28-29-22-13-8-20(9-14-22)10-15-23-24(26)16-18(4-2)17-25(23)27/h6-9,11-14,16-17H,3-5H2,1-2H3/b29-28+
InChIKeyQXFCSFJYLOTACS-ZQHSETAFSA-N
MW388.46 g/mol
LogP7.29
Rot. Bonds5

About [4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene

[4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene (PubChem CID 135130201) has the molecular formula C25H22F2N2 and a molecular weight of 388.46 g/mol. Its IUPAC name is [4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene.

Molecular Properties

Compound Name[4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene
PubChem CID135130201
Molecular FormulaC25H22F2N2
Molecular Weight388.46 g/mol
Exact Mass388.18
IUPAC Name[4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene
SMILESCCCc1ccc(/N=N/c2ccc(C#Cc3c(F)cc(CC)cc3F)cc2)cc1
InChIInChI=1S/C25H22F2N2/c1-3-5-19-6-11-21(12-7-19)28-29-22-13-8-20(9-14-22)10-15-23-24(26)16-18(4-2)17-25(23)27/h6-9,11-14,16-17H,3-5H2,1-2H3/b29-28+
InChIKeyQXFCSFJYLOTACS-ZQHSETAFSA-N
XLogP7.29
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-butylphenyl)phenyl]ethynyl]-5-ethyl-1,3-difluorobenzene
CID 90364051
5-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylphenyl)ethynyl]-1,3-difluorobenzene
CID 54272628
5-ethyl-1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]benzene
CID 171752430
2-[2-[4-(4-ethylphenyl)-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 67683089
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-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757161
2-butoxy-5-[2-[2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 139757238
6-[2-[4-[2-(2,6-difluoro-4-propylphenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859605
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002
2-[2-(4-ethyl-3,5-difluorophenyl)ethynyl]-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethynyl]benzene
CID 139757194
2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 123846615

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene?
The IUPAC name of [4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene (CID 135130201) is [4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene.
What is the SMILES notation for [4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene?
The canonical SMILES for [4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene is CCCc1ccc(/N=N/c2ccc(C#Cc3c(F)cc(CC)cc3F)cc2)cc1.
What is the InChIKey of [4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene?
The InChIKey is QXFCSFJYLOTACS-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H22F2N2/c1-3-5-19-6-11-21(12-7-19)28-29-22-13-8-20(9-14-22)10-15-23-24(26)16-18(4-2)17-25(23)27/h6-9,11-14,16-17H,3-5H2,1-2H3/b29-28+.
What are the key properties of [4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene?
[4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene has a molecular weight of 388.46 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-ethyl-2,6-difluorophenyl)ethynyl]phenyl]-(4-propylphenyl)diazene is sourced from PubChem (CID 135130201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).