1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile

C26H39N — CID 18643232

IUPAC1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCc1ccc(C2(C#N)CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C26H39N/c1-3-5-7-22-10-14-25(15-11-22)26(20-27)18-16-24(17-19-26)23-12-8-21(6-4-2)9-13-23/h10-11,14-15,21,23-24H,3-9,12-13,16-19H2,1-2H3
InChIKeyCUFSAUCPZASBSS-UHFFFAOYSA-N
MW365.61 g/mol
LogP7.59
Rot. Bonds7

About 1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile

1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile (PubChem CID 18643232) has the molecular formula C26H39N and a molecular weight of 365.61 g/mol. Its IUPAC name is 1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
PubChem CID18643232
Molecular FormulaC26H39N
Molecular Weight365.61 g/mol
Exact Mass365.31
IUPAC Name1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
SMILESCCCCc1ccc(C2(C#N)CCC(C3CCC(CCC)CC3)CC2)cc1
InChIInChI=1S/C26H39N/c1-3-5-7-22-10-14-25(15-11-22)26(20-27)18-16-24(17-19-26)23-12-8-21(6-4-2)9-13-23/h10-11,14-15,21,23-24H,3-9,12-13,16-19H2,1-2H3
InChIKeyCUFSAUCPZASBSS-UHFFFAOYSA-N
XLogP7.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-butylphenyl)-4-hexylcyclohexane-1-carbonitrile
CID 18596921
4-butyl-1-(4-pentylphenyl)cyclohexane-1-carbonitrile
CID 18596983
1-[4-(4-butylphenyl)phenyl]-4-heptylcyclohexane-1-carbonitrile
CID 18643132
4-propyl-1-[4-(4-propylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 18643171
1-(4-pentoxyphenyl)-4-propylcyclohexane-1-carbonitrile
CID 18596982
4-butyl-1-(4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 18596975
1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 18643225
4-(4-pentylcyclohexyl)-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]cyclohexane-1-carboxylic acid
CID 57164054
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
(E)-5-[4-[4-[4-(4-butylphenyl)butyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19612690
4-[4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]benzonitrile
CID 15131486
1-methyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 629018

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile (CID 18643232) is 1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile is CCCCc1ccc(C2(C#N)CCC(C3CCC(CCC)CC3)CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile?
The InChIKey is CUFSAUCPZASBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N/c1-3-5-7-22-10-14-25(15-11-22)26(20-27)18-16-24(17-19-26)23-12-8-21(6-4-2)9-13-23/h10-11,14-15,21,23-24H,3-9,12-13,16-19H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile?
1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile has a molecular weight of 365.61 g/mol, XLogP of 7.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 18643232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).