4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile

C26H29N — CID 21464549

IUPAC4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile
SMILESC/C=C/CCC1=CCC(c2ccc(CCc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C26H29N/c1-2-3-4-5-21-12-16-25(17-13-21)26-18-14-23(15-19-26)7-6-22-8-10-24(20-27)11-9-22/h2-3,8-12,14-15,18-19,25H,4-7,13,16-17H2,1H3/b3-2+
InChIKeyXXMBEEXJMCYMME-NSCUHMNNSA-N
MW355.53 g/mol
LogP6.89
Rot. Bonds7

About 4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile

4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile (PubChem CID 21464549) has the molecular formula C26H29N and a molecular weight of 355.53 g/mol. Its IUPAC name is 4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile
PubChem CID21464549
Molecular FormulaC26H29N
Molecular Weight355.53 g/mol
Exact Mass355.23
IUPAC Name4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile
SMILESC/C=C/CCC1=CCC(c2ccc(CCc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C26H29N/c1-2-3-4-5-21-12-16-25(17-13-21)26-18-14-23(15-19-26)7-6-22-8-10-24(20-27)11-9-22/h2-3,8-12,14-15,18-19,25H,4-7,13,16-17H2,1H3/b3-2+
InChIKeyXXMBEEXJMCYMME-NSCUHMNNSA-N
XLogP6.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]-4-(4-propylphenyl)benzene
CID 21464604
4-[(Z)-pent-3-enyl]benzonitrile
CID 83927480
1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene
CID 21464596
1-(4-but-3-enylcyclohex-3-en-1-yl)-4-(4-ethylphenyl)benzene
CID 21464583
4-[2-(4-but-2-enylcyclohexyl)ethyl]benzonitrile
CID 57157511
4-[4-[2-[(E)-pent-3-enoxy]ethyl]cyclohexyl]benzonitrile
CID 19769013
4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]benzonitrile
CID 19988290
1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene
CID 139803625
4-(4-oxocyclohexyl)benzonitrile;4-(4-pentylphenyl)cyclohexan-1-one
CID 70502253
4-[[4-[(E)-pent-3-enyl]phenyl]methylideneamino]benzonitrile
CID 139780621
2-chloro-1-ethoxy-3-fluoro-4-[4-[4-[(E)-pent-3-enyl]phenyl]cyclohexen-1-yl]benzene
CID 59257118
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile (CID 21464549) is 4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile is C/C=C/CCC1=CCC(c2ccc(CCc3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile?
The InChIKey is XXMBEEXJMCYMME-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H29N/c1-2-3-4-5-21-12-16-25(17-13-21)26-18-14-23(15-19-26)7-6-22-8-10-24(20-27)11-9-22/h2-3,8-12,14-15,18-19,25H,4-7,13,16-17H2,1H3/b3-2+.
What are the key properties of 4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile?
4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile has a molecular weight of 355.53 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 21464549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).