5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile

C29H39NO — CID 173349880

IUPAC5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile
SMILESCCCCCCCCOc1ccc(-c2ccc(CCC3CCCCC3)cc2)cc1C#N
InChIInChI=1S/C29H39NO/c1-2-3-4-5-6-10-21-31-29-20-19-27(22-28(29)23-30)26-17-15-25(16-18-26)14-13-24-11-8-7-9-12-24/h15-20,22,24H,2-14,21H2,1H3
InChIKeyLMRAFORRTSQVFJ-UHFFFAOYSA-N
MW417.64 g/mol
LogP8.48
Rot. Bonds12

About 5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile

5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile (PubChem CID 173349880) has the molecular formula C29H39NO and a molecular weight of 417.64 g/mol. Its IUPAC name is 5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile.

Molecular Properties

Compound Name5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile
PubChem CID173349880
Molecular FormulaC29H39NO
Molecular Weight417.64 g/mol
Exact Mass417.30
IUPAC Name5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile
SMILESCCCCCCCCOc1ccc(-c2ccc(CCC3CCCCC3)cc2)cc1C#N
InChIInChI=1S/C29H39NO/c1-2-3-4-5-6-10-21-31-29-20-19-27(22-28(29)23-30)26-17-15-25(16-18-26)14-13-24-11-8-7-9-12-24/h15-20,22,24H,2-14,21H2,1H3
InChIKeyLMRAFORRTSQVFJ-UHFFFAOYSA-N
XLogP8.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 58.48
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

2-chloro-4-[4-(2-cyclohexylethyl)phenyl]-1-hexoxybenzene
CID 173349932
5-[4-(2-cyclohexylethyl)phenyl]-2-methoxybenzonitrile
CID 173349929
5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile
CID 173349800
1-(2-cyclohexylethyl)-4-(4-heptoxyphenyl)benzene
CID 173349748
1-(2-cyclohexylethyl)-4-(4-undecoxyphenyl)benzene
CID 173349817
[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate
CID 173349952
[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate
CID 54375017
5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile
CID 70463644
4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile
CID 102440643
(4-octylphenyl) 4-[3-cyano-4-[(6S)-6-methyloctoxy]phenyl]benzoate
CID 14474366
1-decoxy-2,3-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene
CID 118374115
2-bromo-4-[4-(2-cyclohexylethyl)phenyl]-1-methoxybenzene
CID 173349803

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile?
The IUPAC name of 5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile (CID 173349880) is 5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile.
What is the SMILES notation for 5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile?
The canonical SMILES for 5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile is CCCCCCCCOc1ccc(-c2ccc(CCC3CCCCC3)cc2)cc1C#N.
What is the InChIKey of 5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile?
The InChIKey is LMRAFORRTSQVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO/c1-2-3-4-5-6-10-21-31-29-20-19-27(22-28(29)23-30)26-17-15-25(16-18-26)14-13-24-11-8-7-9-12-24/h15-20,22,24H,2-14,21H2,1H3.
What are the key properties of 5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile?
5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile has a molecular weight of 417.64 g/mol, XLogP of 8.48, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile is sourced from PubChem (CID 173349880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).