4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile

C21H23NO2 — CID 139661077

IUPAC4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(C=Cc2ccc(OCCCCCCO)cc2)cc1
InChIInChI=1S/C21H23NO2/c22-17-20-9-7-18(8-10-20)5-6-19-11-13-21(14-12-19)24-16-4-2-1-3-15-23/h5-14,23H,1-4,15-16H2
InChIKeyPQCCSLFCOSVHFM-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.66
Rot. Bonds9

About 4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile

4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile (PubChem CID 139661077) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile
PubChem CID139661077
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile
SMILESN#Cc1ccc(C=Cc2ccc(OCCCCCCO)cc2)cc1
InChIInChI=1S/C21H23NO2/c22-17-20-9-7-18(8-10-20)5-6-19-11-13-21(14-12-19)24-16-4-2-1-3-15-23/h5-14,23H,1-4,15-16H2
InChIKeyPQCCSLFCOSVHFM-UHFFFAOYSA-N
XLogP4.66
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(5-hydroxypentoxy)benzonitrile
CID 62228630
4-[[4-(6-hydroxyhexoxy)phenyl]iminomethyl]benzonitrile
CID 102069288
6-[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]hexan-1-ol
CID 166905123
4-[(1E,3E)-4-(4-dodecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101332752
4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101352465
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
4-(6-hydroxyhexoxy)benzaldehyde
CID 15051082
4-(16-hydroxyhexadecoxy)benzaldehyde
CID 22987553
4-(7-hydroxyhept-5-enoxy)benzonitrile
CID 175120332
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile (CID 139661077) is 4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile is N#Cc1ccc(C=Cc2ccc(OCCCCCCO)cc2)cc1.
What is the InChIKey of 4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile?
The InChIKey is PQCCSLFCOSVHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c22-17-20-9-7-18(8-10-20)5-6-19-11-13-21(14-12-19)24-16-4-2-1-3-15-23/h5-14,23H,1-4,15-16H2.
What are the key properties of 4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile?
4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile has a molecular weight of 321.42 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 139661077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).