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

C26H18FN — CID 54294239

IUPAC4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)cc3)c(F)c2)cc1
InChIInChI=1S/C26H18FN/c1-2-3-20-4-6-21(7-5-20)8-11-23-15-17-25(26(27)18-23)16-14-22-9-12-24(19-28)13-10-22/h4-7,9-10,12-13,15,17-18H,2-3H2,1H3
InChIKeyRZQYYNKXCNNIJI-UHFFFAOYSA-N
MW363.44 g/mol
LogP5.45
Rot. Bonds2

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

4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile (PubChem CID 54294239) has the molecular formula C26H18FN and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
PubChem CID54294239
Molecular FormulaC26H18FN
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
SMILESCCCc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)cc3)c(F)c2)cc1
InChIInChI=1S/C26H18FN/c1-2-3-20-4-6-21(7-5-20)8-11-23-15-17-25(26(27)18-23)16-14-22-9-12-24(19-28)13-10-22/h4-7,9-10,12-13,15,17-18H,2-3H2,1H3
InChIKeyRZQYYNKXCNNIJI-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-[2-(3-fluoro-4-methylphenyl)ethynyl]-4-[2-(4-propylphenyl)ethynyl]benzene
CID 22112209
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 22112379
4-[2-[1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139850846
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
2-fluoro-1-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 123846615
2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
CID 22112477
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The IUPAC name of 4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile (CID 54294239) is 4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile is CCCc1ccc(C#Cc2ccc(C#Cc3ccc(C#N)cc3)c(F)c2)cc1.
What is the InChIKey of 4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
The InChIKey is RZQYYNKXCNNIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN/c1-2-3-20-4-6-21(7-5-20)8-11-23-15-17-25(26(27)18-23)16-14-22-9-12-24(19-28)13-10-22/h4-7,9-10,12-13,15,17-18H,2-3H2,1H3.
What are the key properties of 4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile?
4-[2-[2-fluoro-4-[2-(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-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 54294239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).