4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile

C28H33NO — CID 175508482

IUPAC4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCCCCCCCCCOC1(c2ccccc2)C=CC(c2ccc(C#N)cc2)=CC1
InChIInChI=1S/C28H33NO/c1-2-3-4-5-6-7-11-22-30-28(27-12-9-8-10-13-27)20-18-26(19-21-28)25-16-14-24(23-29)15-17-25/h8-10,12-20H,2-7,11,21-22H2,1H3
InChIKeyNJKQXDIQBUDAFK-UHFFFAOYSA-N
MW399.58 g/mol
LogP7.56
Rot. Bonds11

About 4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile

4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile (PubChem CID 175508482) has the molecular formula C28H33NO and a molecular weight of 399.58 g/mol. Its IUPAC name is 4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
PubChem CID175508482
Molecular FormulaC28H33NO
Molecular Weight399.58 g/mol
Exact Mass399.26
IUPAC Name4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
SMILESCCCCCCCCCOC1(c2ccccc2)C=CC(c2ccc(C#N)cc2)=CC1
InChIInChI=1S/C28H33NO/c1-2-3-4-5-6-7-11-22-30-28(27-12-9-8-10-13-27)20-18-26(19-21-28)25-16-14-24(23-29)15-17-25/h8-10,12-20H,2-7,11,21-22H2,1H3
InChIKeyNJKQXDIQBUDAFK-UHFFFAOYSA-N
XLogP7.56
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile
CID 70563537
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-ethyl-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 175508483
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
(1-pentoxycyclohexa-2,4-dien-1-yl)benzene
CID 154489063
1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile
CID 70427820
1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile
CID 70433032
1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile
CID 70406866
4-(4-hexylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 19005384
2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene
CID 67861739

Frequently Asked Questions

What is the IUPAC name of 4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile?
The IUPAC name of 4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile (CID 175508482) is 4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile.
What is the SMILES notation for 4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile?
The canonical SMILES for 4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile is CCCCCCCCCOC1(c2ccccc2)C=CC(c2ccc(C#N)cc2)=CC1.
What is the InChIKey of 4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile?
The InChIKey is NJKQXDIQBUDAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO/c1-2-3-4-5-6-7-11-22-30-28(27-12-9-8-10-13-27)20-18-26(19-21-28)25-16-14-24(23-29)15-17-25/h8-10,12-20H,2-7,11,21-22H2,1H3.
What are the key properties of 4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile?
4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile has a molecular weight of 399.58 g/mol, XLogP of 7.56, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile is sourced from PubChem (CID 175508482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).