4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile

C22H26N2O — CID 70563537

IUPAC4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCCCCCCCCOC1(C#N)C=CC(c2ccc(C#N)cc2)=CC1
InChIInChI=1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22(18-24)14-12-21(13-15-22)20-10-8-19(17-23)9-11-20/h8-14H,2-7,15-16H2,1H3
InChIKeyUJRQVSDIDAATSX-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.54
Rot. Bonds9

About 4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile

4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile (PubChem CID 70563537) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile
PubChem CID70563537
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCCCCCCCCOC1(C#N)C=CC(c2ccc(C#N)cc2)=CC1
InChIInChI=1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22(18-24)14-12-21(13-15-22)20-10-8-19(17-23)9-11-20/h8-14H,2-7,15-16H2,1H3
InChIKeyUJRQVSDIDAATSX-UHFFFAOYSA-N
XLogP5.54
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175508488
1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175573145
4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 175508482
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile
CID 70433032
1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile
CID 70427820
4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 19005384
4-(4-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 175508483
4-decoxybenzonitrile
CID 19021371
1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
CID 70034284
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile?
The IUPAC name of 4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile (CID 70563537) is 4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile?
The canonical SMILES for 4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile is CCCCCCCCOC1(C#N)C=CC(c2ccc(C#N)cc2)=CC1.
What is the InChIKey of 4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile?
The InChIKey is UJRQVSDIDAATSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22(18-24)14-12-21(13-15-22)20-10-8-19(17-23)9-11-20/h8-14H,2-7,15-16H2,1H3.
What are the key properties of 4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile?
4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile has a molecular weight of 334.46 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile is sourced from PubChem (CID 70563537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).