4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile

C28H35N — CID 67786658

IUPAC4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile
SMILESCCCCCC1CCC(/C=C/CCc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C28H35N/c1-2-3-4-7-23-10-12-24(13-11-23)8-5-6-9-25-14-18-27(19-15-25)28-20-16-26(22-29)17-21-28/h5,8,14-21,23-24H,2-4,6-7,9-13H2,1H3/b8-5+
InChIKeyLIQNWCXJTYAPIY-VMPITWQZSA-N
MW385.60 g/mol
LogP8.10
Rot. Bonds9

About 4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile

4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile (PubChem CID 67786658) has the molecular formula C28H35N and a molecular weight of 385.60 g/mol. Its IUPAC name is 4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile
PubChem CID67786658
Molecular FormulaC28H35N
Molecular Weight385.60 g/mol
Exact Mass385.28
IUPAC Name4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile
SMILESCCCCCC1CCC(/C=C/CCc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C28H35N/c1-2-3-4-7-23-10-12-24(13-11-23)8-5-6-9-25-14-18-27(19-15-25)28-20-16-26(22-29)17-21-28/h5,8,14-21,23-24H,2-4,6-7,9-13H2,1H3/b8-5+
InChIKeyLIQNWCXJTYAPIY-VMPITWQZSA-N
XLogP8.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.60
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226
1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 54022036
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786797
5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine
CID 67785856
2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine
CID 54049130
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615
5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine
CID 67786870
4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 54171729
4-[4-[2-(4-pentylcyclohexyl)propyl]phenyl]benzonitrile
CID 139708880
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile (CID 67786658) is 4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile is CCCCCC1CCC(/C=C/CCc2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile?
The InChIKey is LIQNWCXJTYAPIY-VMPITWQZSA-N. The full InChI is InChI=1S/C28H35N/c1-2-3-4-7-23-10-12-24(13-11-23)8-5-6-9-25-14-18-27(19-15-25)28-20-16-26(22-29)17-21-28/h5,8,14-21,23-24H,2-4,6-7,9-13H2,1H3/b8-5+.
What are the key properties of 4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile?
4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile has a molecular weight of 385.60 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]benzonitrile is sourced from PubChem (CID 67786658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).