5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile

C24H29NO — CID 173349800

IUPAC5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile
SMILESCCCCCOc1ccc(-c2ccc(C3CCCCC3)cc2)cc1C#N
InChIInChI=1S/C24H29NO/c1-2-3-7-16-26-24-15-14-22(17-23(24)18-25)21-12-10-20(11-13-21)19-8-5-4-6-9-19/h10-15,17,19H,2-9,16H2,1H3
InChIKeyLCMGYBLKYXYODN-UHFFFAOYSA-N
MW347.50 g/mol
LogP6.84
Rot. Bonds7

About 5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile

5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile (PubChem CID 173349800) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is 5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile.

Molecular Properties

Compound Name5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile
PubChem CID173349800
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile
SMILESCCCCCOc1ccc(-c2ccc(C3CCCCC3)cc2)cc1C#N
InChIInChI=1S/C24H29NO/c1-2-3-7-16-26-24-15-14-22(17-23(24)18-25)21-12-10-20(11-13-21)19-8-5-4-6-9-19/h10-15,17,19H,2-9,16H2,1H3
InChIKeyLCMGYBLKYXYODN-UHFFFAOYSA-N
XLogP6.84
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 56.84
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-cyclohexylphenyl)-2-fluoro-1-pentoxybenzene
CID 173349754
5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile
CID 173349880
4-(4-cyclohexylphenyl)-2-fluoro-1-octoxybenzene
CID 173349723
[4-[4-(3-cyano-4-decoxyphenyl)phenyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 56609277
4-(4-cyclohexylphenyl)-2-fluoro-1-propoxybenzene
CID 18960186
5-(4-cyclohexylphenyl)-2-octoxypyrimidine
CID 54380230
4-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile
CID 22590745
1-cyclohexyl-4-heptoxybenzene
CID 56628106
4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile
CID 102440643
2-(4-cyclohexylphenyl)-5-octoxypyrimidine
CID 54232091
1-butoxy-4-(4-cyclohexylphenyl)-2,3-difluorobenzene
CID 173349643
2-bromo-4-(4-cyclohexylphenyl)-1-ethoxybenzene
CID 173349768

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile?
The IUPAC name of 5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile (CID 173349800) is 5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile.
What is the SMILES notation for 5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile?
The canonical SMILES for 5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile is CCCCCOc1ccc(-c2ccc(C3CCCCC3)cc2)cc1C#N.
What is the InChIKey of 5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile?
The InChIKey is LCMGYBLKYXYODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO/c1-2-3-7-16-26-24-15-14-22(17-23(24)18-25)21-12-10-20(11-13-21)19-8-5-4-6-9-19/h10-15,17,19H,2-9,16H2,1H3.
What are the key properties of 5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile?
5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile has a molecular weight of 347.50 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile is sourced from PubChem (CID 173349800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).