4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile

C26H18FN — CID 22112379

IUPAC4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)cc3)cc2)cc1F
InChIInChI=1S/C26H18FN/c1-2-3-25-17-16-23(18-26(25)27)13-10-21-7-4-20(5-8-21)6-9-22-11-14-24(19-28)15-12-22/h4-5,7-8,11-12,14-18H,2-3H2,1H3
InChIKeyXTUQQIIQQHACSL-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.45
Rot. Bonds2

About 4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile

4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile (PubChem CID 22112379) has the molecular formula C26H18FN and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
PubChem CID22112379
Molecular FormulaC26H18FN
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)cc3)cc2)cc1F
InChIInChI=1S/C26H18FN/c1-2-3-25-17-16-23(18-26(25)27)13-10-21-7-4-20(5-8-21)6-9-22-11-14-24(19-28)15-12-22/h4-5,7-8,11-12,14-18H,2-3H2,1H3
InChIKeyXTUQQIIQQHACSL-UHFFFAOYSA-N
XLogP5.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
CID 22112477
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene
CID 22922864
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 58141688
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112225
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112421
2-fluoro-4-[2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1-pentylbenzene
CID 22112294
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112368
2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 22112482

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile (CID 22112379) is 4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile is CCCc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)cc3)cc2)cc1F.
What is the InChIKey of 4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The InChIKey is XTUQQIIQQHACSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN/c1-2-3-25-17-16-23(18-26(25)27)13-10-21-7-4-20(5-8-21)6-9-22-11-14-24(19-28)15-12-22/h4-5,7-8,11-12,14-18H,2-3H2,1H3.
What are the key properties of 4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile has a molecular weight of 363.44 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 22112379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).