4-[2-(4-heptylphenyl)ethenyl]benzonitrile

C22H25N — CID 71383392

IUPAC4-[2-(4-heptylphenyl)ethenyl]benzonitrile
SMILESCCCCCCCc1ccc(C=Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H25N/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)12-13-21-14-16-22(18-23)17-15-21/h8-17H,2-7H2,1H3
InChIKeyLXVIPTHTNGBNNF-UHFFFAOYSA-N
MW303.45 g/mol
LogP6.24
Rot. Bonds8

About 4-[2-(4-heptylphenyl)ethenyl]benzonitrile

4-[2-(4-heptylphenyl)ethenyl]benzonitrile (PubChem CID 71383392) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is 4-[2-(4-heptylphenyl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-heptylphenyl)ethenyl]benzonitrile
PubChem CID71383392
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC Name4-[2-(4-heptylphenyl)ethenyl]benzonitrile
SMILESCCCCCCCc1ccc(C=Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H25N/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)12-13-21-14-16-22(18-23)17-15-21/h8-17H,2-7H2,1H3
InChIKeyLXVIPTHTNGBNNF-UHFFFAOYSA-N
XLogP6.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(1E,3E)-4-(4-dodecylphenyl)buta-1,3-dienyl]benzonitrile
CID 101235338
4-heptylbenzonitrile
CID 575863
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
4-[(4-decylphenyl)iminomethyl]benzonitrile
CID 21396735
4-[(E)-2-[4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]phenyl]ethenyl]benzonitrile
CID 158260916
(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
CID 54109812
4-[(E)-2-[4-(3,6-dihexylcarbazol-9-yl)phenyl]ethenyl]benzonitrile
CID 146276106
3-(4-hexylphenyl)prop-2-enenitrile
CID 169484163
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
4-[(Z)-oct-1-enyl]benzonitrile
CID 10632395

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-heptylphenyl)ethenyl]benzonitrile?
The IUPAC name of 4-[2-(4-heptylphenyl)ethenyl]benzonitrile (CID 71383392) is 4-[2-(4-heptylphenyl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-heptylphenyl)ethenyl]benzonitrile?
The canonical SMILES for 4-[2-(4-heptylphenyl)ethenyl]benzonitrile is CCCCCCCc1ccc(C=Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-(4-heptylphenyl)ethenyl]benzonitrile?
The InChIKey is LXVIPTHTNGBNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)12-13-21-14-16-22(18-23)17-15-21/h8-17H,2-7H2,1H3.
What are the key properties of 4-[2-(4-heptylphenyl)ethenyl]benzonitrile?
4-[2-(4-heptylphenyl)ethenyl]benzonitrile has a molecular weight of 303.45 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-heptylphenyl)ethenyl]benzonitrile is sourced from PubChem (CID 71383392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).