4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile

C56H66N2O3 — CID 91582864

IUPAC4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C3CCC(C4CCC(CC5CO5)CC4)CC3)cc2)cc1.N#Cc1ccc(-c2ccc(C3CCC(C4CCC(OCC5CO5)CC4)CC3)cc2)cc1
InChIInChI=1S/C28H33NO2.C28H33NO/c29-17-20-1-3-21(4-2-20)22-5-7-23(8-6-22)24-9-11-25(12-10-24)26-13-15-27(16-14-26)30-18-28-19-31-28;29-18-21-3-7-23(8-4-21)25-11-15-27(16-12-25)26-13-9-24(10-14-26)22-5-1-20(2-6-22)17-28-19-30-28/h1-8,24-28H,9-16,18-19H2;3-4,7-8,11-12,15-16,20,22,24,26,28H,1-2,5-6,9-10,13-14,17,19H2
InChIKeyHCWKQJMVXYGEMF-UHFFFAOYSA-N
MW815.16 g/mol
LogP13.57
Rot. Bonds11

About 4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile

4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile (PubChem CID 91582864) has the molecular formula C56H66N2O3 and a molecular weight of 815.16 g/mol. Its IUPAC name is 4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile
PubChem CID91582864
Molecular FormulaC56H66N2O3
Molecular Weight815.16 g/mol
Exact Mass814.51
IUPAC Name4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C3CCC(C4CCC(CC5CO5)CC4)CC3)cc2)cc1.N#Cc1ccc(-c2ccc(C3CCC(C4CCC(OCC5CO5)CC4)CC3)cc2)cc1
InChIInChI=1S/C28H33NO2.C28H33NO/c29-17-20-1-3-21(4-2-20)22-5-7-23(8-6-22)24-9-11-25(12-10-24)26-13-15-27(16-14-26)30-18-28-19-31-28;29-18-21-3-7-23(8-4-21)25-11-15-27(16-12-25)26-13-9-24(10-14-26)22-5-1-20(2-6-22)17-28-19-30-28/h1-8,24-28H,9-16,18-19H2;3-4,7-8,11-12,15-16,20,22,24,26,28H,1-2,5-6,9-10,13-14,17,19H2
InChIKeyHCWKQJMVXYGEMF-UHFFFAOYSA-N
XLogP13.57
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.16
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile with MolForge

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Related Compounds

4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile
CID 59790548
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
[4-(4-cyanophenyl)phenyl] 4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzoate
CID 59790764
2-[[4-(4-fluorophenyl)cyclohexyl]oxymethyl]oxirane
CID 59790559
4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
2-[[4-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59791128
2-[[4-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]cyclohexyl]oxymethoxymethyl]oxirane
CID 59790578
2-fluoro-4-[4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]phenyl]benzonitrile
CID 59790919
4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile
CID 21318379
4-[4-[4-(4-cyanobut-3-enyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54106459
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile (CID 91582864) is 4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(C3CCC(C4CCC(CC5CO5)CC4)CC3)cc2)cc1.N#Cc1ccc(-c2ccc(C3CCC(C4CCC(OCC5CO5)CC4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile?
The InChIKey is HCWKQJMVXYGEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO2.C28H33NO/c29-17-20-1-3-21(4-2-20)22-5-7-23(8-6-22)24-9-11-25(12-10-24)26-13-15-27(16-14-26)30-18-28-19-31-28;29-18-21-3-7-23(8-4-21)25-11-15-27(16-12-25)26-13-9-24(10-14-26)22-5-1-20(2-6-22)17-28-19-30-28/h1-8,24-28H,9-16,18-19H2;3-4,7-8,11-12,15-16,20,22,24,26,28H,1-2,5-6,9-10,13-14,17,19H2.
What are the key properties of 4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile?
4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile has a molecular weight of 815.16 g/mol, XLogP of 13.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-(oxiran-2-ylmethoxy)cyclohexyl]cyclohexyl]phenyl]benzonitrile;4-[4-[4-[4-(oxiran-2-ylmethyl)cyclohexyl]cyclohexyl]phenyl]benzonitrile is sourced from PubChem (CID 91582864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).