4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile

C23H35NO — CID 19979900

IUPAC4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
SMILESCCC(C)COc1ccc(C2CCC(C#N)(CC(C)CC)CC2)cc1
InChIInChI=1S/C23H35NO/c1-5-18(3)15-23(17-24)13-11-21(12-14-23)20-7-9-22(10-8-20)25-16-19(4)6-2/h7-10,18-19,21H,5-6,11-16H2,1-4H3
InChIKeyYARSTSKYBPIIMT-UHFFFAOYSA-N
MW341.54 g/mol
LogP6.72
Rot. Bonds8

About 4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile

4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile (PubChem CID 19979900) has the molecular formula C23H35NO and a molecular weight of 341.54 g/mol. Its IUPAC name is 4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
PubChem CID19979900
Molecular FormulaC23H35NO
Molecular Weight341.54 g/mol
Exact Mass341.27
IUPAC Name4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
SMILESCCC(C)COc1ccc(C2CCC(C#N)(CC(C)CC)CC2)cc1
InChIInChI=1S/C23H35NO/c1-5-18(3)15-23(17-24)13-11-21(12-14-23)20-7-9-22(10-8-20)25-16-19(4)6-2/h7-10,18-19,21H,5-6,11-16H2,1-4H3
InChIKeyYARSTSKYBPIIMT-UHFFFAOYSA-N
XLogP6.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylbutyl)-4-(4-octoxyphenyl)cyclohexane-1-carbonitrile
CID 19980001
4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19103364
1-cyclohexyl-4-(2-methylbutoxy)benzene;ethane;formaldehyde
CID 171788366
1-(2-methylbutyl)-4-[4-(4-octylphenyl)cyclohexyl]cyclohexane-1-carbonitrile
CID 19979922
4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile
CID 22755298
1-(3,7-dimethyloctyl)-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 139882361
4-[4-(3,7-dimethyloctoxy)phenyl]-1-octylcyclohexane-1-carbonitrile
CID 139882493
4-[4-[4-[(2R,3R)-2,3-difluorooctoxy]phenyl]phenyl]-1-heptylcyclohexane-1-carbonitrile
CID 142023839
1-[4-[4-(4-cyano-4-pentylcyclohexyl)phenyl]phenoxy]propan-2-yl 2-chloro-3-methylbutanoate
CID 139882294
[4-(2-chloro-3-methylbutanoyl)oxyphenyl] 4-cyano-4-(2-methylbutyl)cyclohexane-1-carboxylate
CID 19988320
1-(4-decylcyclohexyl)-4-[4-(2-methylbutoxy)phenyl]benzene
CID 20539348
1-(2-methylbutoxy)-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539250

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile (CID 19979900) is 4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile is CCC(C)COc1ccc(C2CCC(C#N)(CC(C)CC)CC2)cc1.
What is the InChIKey of 4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile?
The InChIKey is YARSTSKYBPIIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO/c1-5-18(3)15-23(17-24)13-11-21(12-14-23)20-7-9-22(10-8-20)25-16-19(4)6-2/h7-10,18-19,21H,5-6,11-16H2,1-4H3.
What are the key properties of 4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile?
4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile has a molecular weight of 341.54 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylbutoxy)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 19979900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).