5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile

C30H39NO — CID 70463644

IUPAC5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile
SMILESCCCCCOc1ccc(C23CCC(c4ccc(CCCC)cc4)(CC2)CC3)cc1C#N
InChIInChI=1S/C30H39NO/c1-3-5-7-21-32-28-14-13-27(22-25(28)23-31)30-18-15-29(16-19-30,17-20-30)26-11-9-24(10-12-26)8-6-4-2/h9-14,22H,3-8,15-21H2,1-2H3
InChIKeyLZLVIEOTEBLSST-UHFFFAOYSA-N
MW429.65 g/mol
LogP8.01
Rot. Bonds10

About 5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile

5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile (PubChem CID 70463644) has the molecular formula C30H39NO and a molecular weight of 429.65 g/mol. Its IUPAC name is 5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile.

Molecular Properties

Compound Name5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile
PubChem CID70463644
Molecular FormulaC30H39NO
Molecular Weight429.65 g/mol
Exact Mass429.30
IUPAC Name5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile
SMILESCCCCCOc1ccc(C23CCC(c4ccc(CCCC)cc4)(CC2)CC3)cc1C#N
InChIInChI=1S/C30H39NO/c1-3-5-7-21-32-28-14-13-27(22-25(28)23-31)30-18-15-29(16-19-30,17-20-30)26-11-9-24(10-12-26)8-6-4-2/h9-14,22H,3-8,15-21H2,1-2H3
InChIKeyLZLVIEOTEBLSST-UHFFFAOYSA-N
XLogP8.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 58.01
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-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile
CID 173349880
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
2-fluoro-4-(4-nonyl-1-bicyclo[2.2.2]octanyl)benzonitrile
CID 19849379
4-chloro-2-pentoxybenzonitrile
CID 63094612
1-(4-butylphenyl)-4-[2-(4-butylphenyl)ethynyl]bicyclo[2.2.2]octane
CID 19985019
2,3-difluoro-4-[(4-pentylphenyl)methoxy]benzonitrile
CID 23051969
[2-amino-4-(3-cyano-4-octoxyphenyl)-2-(hydroxymethyl)butyl]oxidanium
CID 143486220
4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile
CID 102440643
N-(4-butoxy-3-cyanophenyl)-1-methylcyclopentane-1-carboxamide
CID 100751895
N-(4-butoxy-3-cyanophenyl)-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 100722065
5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile
CID 173349800

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile?
The IUPAC name of 5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile (CID 70463644) is 5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile.
What is the SMILES notation for 5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile?
The canonical SMILES for 5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile is CCCCCOc1ccc(C23CCC(c4ccc(CCCC)cc4)(CC2)CC3)cc1C#N.
What is the InChIKey of 5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile?
The InChIKey is LZLVIEOTEBLSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO/c1-3-5-7-21-32-28-14-13-27(22-25(28)23-31)30-18-15-29(16-19-30,17-20-30)26-11-9-24(10-12-26)8-6-4-2/h9-14,22H,3-8,15-21H2,1-2H3.
What are the key properties of 5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile?
5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile has a molecular weight of 429.65 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butylphenyl)-1-bicyclo[2.2.2]octanyl]-2-pentoxybenzonitrile is sourced from PubChem (CID 70463644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).