4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile

C22H31NO4 — CID 22910583

IUPAC4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile
SMILESCCCCCC1COC(CCC2COC(c3ccc(C#N)cc3)OC2)OC1
InChIInChI=1S/C22H31NO4/c1-2-3-4-5-18-13-24-21(25-14-18)11-8-19-15-26-22(27-16-19)20-9-6-17(12-23)7-10-20/h6-7,9-10,18-19,21-22H,2-5,8,11,13-16H2,1H3
InChIKeyVGTPCNNPLDQGOY-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.57
Rot. Bonds8

About 4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile

4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile (PubChem CID 22910583) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile
PubChem CID22910583
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile
SMILESCCCCCC1COC(CCC2COC(c3ccc(C#N)cc3)OC2)OC1
InChIInChI=1S/C22H31NO4/c1-2-3-4-5-18-13-24-21(25-14-18)11-8-19-15-26-22(27-16-19)20-9-6-17(12-23)7-10-20/h6-7,9-10,18-19,21-22H,2-5,8,11,13-16H2,1H3
InChIKeyVGTPCNNPLDQGOY-UHFFFAOYSA-N
XLogP4.57
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
5-pentyl-2-(4-propoxyphenyl)-1,3-dioxane
CID 12924949
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
2-(4-ethenylphenyl)-5-heptyl-1,3-dioxane
CID 13130746
5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910620
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
4-(5-butyl-4-methyl-1,3-dioxan-2-yl)benzonitrile
CID 54574060
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
4-(4-pentyl-1,3-dioxan-2-yl)benzonitrile
CID 23041541

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile?
The IUPAC name of 4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile (CID 22910583) is 4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile is CCCCCC1COC(CCC2COC(c3ccc(C#N)cc3)OC2)OC1.
What is the InChIKey of 4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile?
The InChIKey is VGTPCNNPLDQGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-2-3-4-5-18-13-24-21(25-14-18)11-8-19-15-26-22(27-16-19)20-9-6-17(12-23)7-10-20/h6-7,9-10,18-19,21-22H,2-5,8,11,13-16H2,1H3.
What are the key properties of 4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile?
4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile has a molecular weight of 373.49 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile is sourced from PubChem (CID 22910583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).