3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile

C30H47NO — CID 18605294

IUPAC3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
SMILESCCCCCc1ccc(OCC2CCC(CC(C#N)C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C30H47NO/c1-3-5-6-8-25-15-19-30(20-16-25)32-23-27-11-9-26(10-12-27)21-29(22-31)28-17-13-24(7-4-2)14-18-28/h15-16,19-20,24,26-29H,3-14,17-18,21,23H2,1-2H3
InChIKeyFQTOFIWIRCYIHA-UHFFFAOYSA-N
MW437.71 g/mol
LogP8.74
Rot. Bonds12

About 3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile

3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile (PubChem CID 18605294) has the molecular formula C30H47NO and a molecular weight of 437.71 g/mol. Its IUPAC name is 3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile.

Molecular Properties

Compound Name3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
PubChem CID18605294
Molecular FormulaC30H47NO
Molecular Weight437.71 g/mol
Exact Mass437.37
IUPAC Name3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
SMILESCCCCCc1ccc(OCC2CCC(CC(C#N)C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C30H47NO/c1-3-5-6-8-25-15-19-30(20-16-25)32-23-27-11-9-26(10-12-27)21-29(22-31)28-17-13-24(7-4-2)14-18-28/h15-16,19-20,24,26-29H,3-14,17-18,21,23H2,1-2H3
InChIKeyFQTOFIWIRCYIHA-UHFFFAOYSA-N
XLogP8.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 58.74
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

3-[4-(4-hexylphenyl)cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile
CID 18609458
1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933635
3-(4-butoxyphenyl)-2-(4-propylcyclohexyl)propanenitrile
CID 18605270
1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933654
3-(4-butylphenyl)-2-(4-pentylcyclohexyl)propanenitrile
CID 18609424
2,3-bis(4-heptylcyclohexyl)propanenitrile
CID 18605209
1-butyl-4-[[4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]methoxy]benzene
CID 18657459
2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
CID 21288626
5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288797
5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine
CID 70402731
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile?
The IUPAC name of 3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile (CID 18605294) is 3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile.
What is the SMILES notation for 3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile?
The canonical SMILES for 3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile is CCCCCc1ccc(OCC2CCC(CC(C#N)C3CCC(CCC)CC3)CC2)cc1.
What is the InChIKey of 3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile?
The InChIKey is FQTOFIWIRCYIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO/c1-3-5-6-8-25-15-19-30(20-16-25)32-23-27-11-9-26(10-12-27)21-29(22-31)28-17-13-24(7-4-2)14-18-28/h15-16,19-20,24,26-29H,3-14,17-18,21,23H2,1-2H3.
What are the key properties of 3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile?
3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile has a molecular weight of 437.71 g/mol, XLogP of 8.74, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-pentylphenoxy)methyl]cyclohexyl]-2-(4-propylcyclohexyl)propanenitrile is sourced from PubChem (CID 18605294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).