2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile

C33H47NO — CID 19979943

IUPAC2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile
SMILESCCCCCCCC(C#N)C1CCC(c2ccc(-c3ccc(OCCCCCC)cc3)cc2)CC1
InChIInChI=1S/C33H47NO/c1-3-5-7-9-10-12-32(26-34)31-19-17-28(18-20-31)27-13-15-29(16-14-27)30-21-23-33(24-22-30)35-25-11-8-6-4-2/h13-16,21-24,28,31-32H,3-12,17-20,25H2,1-2H3
InChIKeyQQLOHLODICYDPM-UHFFFAOYSA-N
MW473.75 g/mol
LogP10.09
Rot. Bonds15

About 2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile

2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile (PubChem CID 19979943) has the molecular formula C33H47NO and a molecular weight of 473.75 g/mol. Its IUPAC name is 2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile.

Molecular Properties

Compound Name2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile
PubChem CID19979943
Molecular FormulaC33H47NO
Molecular Weight473.75 g/mol
Exact Mass473.37
IUPAC Name2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile
SMILESCCCCCCCC(C#N)C1CCC(c2ccc(-c3ccc(OCCCCCC)cc3)cc2)CC1
InChIInChI=1S/C33H47NO/c1-3-5-7-9-10-12-32(26-34)31-19-17-28(18-20-31)27-13-15-29(16-14-27)30-21-23-33(24-22-30)35-25-11-8-6-4-2/h13-16,21-24,28,31-32H,3-12,17-20,25H2,1-2H3
InChIKeyQQLOHLODICYDPM-UHFFFAOYSA-N
XLogP10.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.75
LogP ≤ 510.09
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-[4-[4-(4-heptoxyphenyl)phenyl]cyclohexyl]pentanenitrile
CID 19979963
1-butoxy-4-[4-[4-(difluoromethyl)cyclohexyl]phenyl]benzene
CID 19436543
1-(4-heptylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539032
1-octoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20538876
1-(4-nonylcyclohexyl)-4-(4-pentoxyphenyl)benzene
CID 20539126
1-(4-hexylcyclohexyl)-4-(4-octoxyphenyl)benzene
CID 20539136
1-cyclohexyl-4-heptoxybenzene
CID 56628106
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
1-(4-methylcyclohexyl)-4-[4-(2-methylheptoxy)phenyl]benzene
CID 20539249
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile?
The IUPAC name of 2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile (CID 19979943) is 2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile.
What is the SMILES notation for 2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile?
The canonical SMILES for 2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile is CCCCCCCC(C#N)C1CCC(c2ccc(-c3ccc(OCCCCCC)cc3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile?
The InChIKey is QQLOHLODICYDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO/c1-3-5-7-9-10-12-32(26-34)31-19-17-28(18-20-31)27-13-15-29(16-14-27)30-21-23-33(24-22-30)35-25-11-8-6-4-2/h13-16,21-24,28,31-32H,3-12,17-20,25H2,1-2H3.
What are the key properties of 2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile?
2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile has a molecular weight of 473.75 g/mol, XLogP of 10.09, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-hexoxyphenyl)phenyl]cyclohexyl]nonanenitrile is sourced from PubChem (CID 19979943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).