2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile

C28H30FN — CID 54307762

IUPAC2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
SMILESCCCCCc1ccc(C2CCC(C=CC#Cc3ccc(C#N)c(F)c3)CC2)cc1
InChIInChI=1S/C28H30FN/c1-2-3-4-7-22-10-15-25(16-11-22)26-17-12-23(13-18-26)8-5-6-9-24-14-19-27(21-30)28(29)20-24/h5,8,10-11,14-16,19-20,23,26H,2-4,7,12-13,17-18H2,1H3
InChIKeySISQBJVQHBUOFS-UHFFFAOYSA-N
MW399.55 g/mol
LogP7.31
Rot. Bonds6

About 2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile

2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile (PubChem CID 54307762) has the molecular formula C28H30FN and a molecular weight of 399.55 g/mol. Its IUPAC name is 2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
PubChem CID54307762
Molecular FormulaC28H30FN
Molecular Weight399.55 g/mol
Exact Mass399.24
IUPAC Name2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
SMILESCCCCCc1ccc(C2CCC(C=CC#Cc3ccc(C#N)c(F)c3)CC2)cc1
InChIInChI=1S/C28H30FN/c1-2-3-4-7-22-10-15-25(16-11-22)26-17-12-23(13-18-26)8-5-6-9-24-14-19-27(21-30)28(29)20-24/h5,8,10-11,14-16,19-20,23,26H,2-4,7,12-13,17-18H2,1H3
InChIKeySISQBJVQHBUOFS-UHFFFAOYSA-N
XLogP7.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.55
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-[(E)-4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 18657103
1-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 54283016
2,6-difluoro-4-[4-[4-(4-propylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile
CID 54427913
1-butyl-4-[4-[(E)-4-(4-propylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657294
1-butyl-4-[4-[(E)-4-(4-ethylphenyl)but-1-en-3-ynyl]cyclohexyl]benzene
CID 18657209
4-[4-[4-(4-ethylphenyl)cyclohexyl]but-3-en-1-ynyl]-1,2-difluorobenzene
CID 54248384
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]but-3-en-1-ynyl]-2-fluorobenzonitrile
CID 54375801
1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657156
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
1-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]-2-fluoro-4-pentylbenzene
CID 18657028

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile (CID 54307762) is 2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile is CCCCCc1ccc(C2CCC(C=CC#Cc3ccc(C#N)c(F)c3)CC2)cc1.
What is the InChIKey of 2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile?
The InChIKey is SISQBJVQHBUOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN/c1-2-3-4-7-22-10-15-25(16-11-22)26-17-12-23(13-18-26)8-5-6-9-24-14-19-27(21-30)28(29)20-24/h5,8,10-11,14-16,19-20,23,26H,2-4,7,12-13,17-18H2,1H3.
What are the key properties of 2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile?
2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile has a molecular weight of 399.55 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[4-(4-pentylphenyl)cyclohexyl]but-3-en-1-ynyl]benzonitrile is sourced from PubChem (CID 54307762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).