4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile

C27H35NO — CID 21318431

IUPAC4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile
SMILESCCCCC(CC)COc1ccc(C2CCC(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C27H35NO/c1-3-5-6-21(4-2)20-29-27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-7-22(19-28)8-10-23/h7-10,15-18,21,24-25H,3-6,11-14,20H2,1-2H3
InChIKeyBOTVNQVARGNMNZ-UHFFFAOYSA-N
MW389.58 g/mol
LogP7.59
Rot. Bonds9

About 4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile

4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile (PubChem CID 21318431) has the molecular formula C27H35NO and a molecular weight of 389.58 g/mol. Its IUPAC name is 4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile
PubChem CID21318431
Molecular FormulaC27H35NO
Molecular Weight389.58 g/mol
Exact Mass389.27
IUPAC Name4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile
SMILESCCCCC(CC)COc1ccc(C2CCC(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C27H35NO/c1-3-5-6-21(4-2)20-29-27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-7-22(19-28)8-10-23/h7-10,15-18,21,24-25H,3-6,11-14,20H2,1-2H3
InChIKeyBOTVNQVARGNMNZ-UHFFFAOYSA-N
XLogP7.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-[4-(4-heptan-2-yloxyphenyl)cyclohexyl]benzonitrile
CID 21318420
4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile
CID 172539122
4-[(2S)-2-fluorohexoxy]benzonitrile
CID 139777723
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
4-[4-(2-methylpentoxy)phenyl]cyclohexane-1-carbonitrile
CID 22755298
4-(2-ethylhexoxy)benzenediazonium
CID 101390113
3-bromo-4-(2-ethylhexoxy)benzonitrile
CID 82797324
4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile (CID 21318431) is 4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile is CCCCC(CC)COc1ccc(C2CCC(c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile?
The InChIKey is BOTVNQVARGNMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO/c1-3-5-6-21(4-2)20-29-27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-7-22(19-28)8-10-23/h7-10,15-18,21,24-25H,3-6,11-14,20H2,1-2H3.
What are the key properties of 4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile?
4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile has a molecular weight of 389.58 g/mol, XLogP of 7.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile is sourced from PubChem (CID 21318431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).