1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile

C25H27NO — CID 175508488

IUPAC1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCCCCCCOC1(C#N)C=CC(c2ccc(-c3ccccc3)cc2)=CC1
InChIInChI=1S/C25H27NO/c1-2-3-4-8-19-27-25(20-26)17-15-24(16-18-25)23-13-11-22(12-14-23)21-9-6-5-7-10-21/h5-7,9-17H,2-4,8,18-19H2,1H3
InChIKeyGDQJYHPVTFNSGH-UHFFFAOYSA-N
MW357.50 g/mol
LogP6.56
Rot. Bonds8

About 1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile

1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 175508488) has the molecular formula C25H27NO and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID175508488
Molecular FormulaC25H27NO
Molecular Weight357.50 g/mol
Exact Mass357.21
IUPAC Name1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESCCCCCCOC1(C#N)C=CC(c2ccc(-c3ccccc3)cc2)=CC1
InChIInChI=1S/C25H27NO/c1-2-3-4-8-19-27-25(20-26)17-15-24(16-18-25)23-13-11-22(12-14-23)21-9-6-5-7-10-21/h5-7,9-17H,2-4,8,18-19H2,1H3
InChIKeyGDQJYHPVTFNSGH-UHFFFAOYSA-N
XLogP6.56
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 56.56
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

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-cyano-4-octoxycyclohexa-1,5-dien-1-yl)benzonitrile
CID 70563537
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
4-(4-nonoxy-4-phenylcyclohexa-1,5-dien-1-yl)benzonitrile
CID 175508482
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
1-[3-[(3R)-3-aminopyrrolidin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
CID 70159693
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
1-[3-[4-[2-(methylamino)acetyl]piperazin-1-yl]propoxy]-4-phenylcyclohexa-2,4-diene-1-carbonitrile
CID 70034284
1-[2-(1-heptoxy-4-phenylcyclohexa-2,4-dien-1-yl)ethyl]-3-methylcyclohexane-1-carbonitrile
CID 70406866
2,3-difluoro-1-(4-heptoxy-4-octoxycyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)benzene
CID 67861739
(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
CID 124637051

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile (CID 175508488) is 1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile is CCCCCCOC1(C#N)C=CC(c2ccc(-c3ccccc3)cc2)=CC1.
What is the InChIKey of 1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is GDQJYHPVTFNSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO/c1-2-3-4-8-19-27-25(20-26)17-15-24(16-18-25)23-13-11-22(12-14-23)21-9-6-5-7-10-21/h5-7,9-17H,2-4,8,18-19H2,1H3.
What are the key properties of 1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile?
1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 357.50 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 175508488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).