[4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate

C24H27NO4 — CID 169302426

IUPAC[4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate
SMILESCCCCCCC1COC(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)OC1
InChIInChI=1S/C24H27NO4/c1-2-3-4-5-6-19-16-27-24(28-17-19)23(26)29-22-13-11-21(12-14-22)20-9-7-18(15-25)8-10-20/h7-14,19,24H,2-6,16-17H2,1H3
InChIKeySSPCLZUBJIWLNM-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.09
Rot. Bonds8

About [4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate

[4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate (PubChem CID 169302426) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate
PubChem CID169302426
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name[4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate
SMILESCCCCCCC1COC(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)OC1
InChIInChI=1S/C24H27NO4/c1-2-3-4-5-6-19-16-27-24(28-17-19)23(26)29-22-13-11-21(12-14-22)20-9-7-18(15-25)8-10-20/h7-14,19,24H,2-6,16-17H2,1H3
InChIKeySSPCLZUBJIWLNM-UHFFFAOYSA-N
XLogP5.09
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 2-heptyl-1,3-dioxane-5-carboxylate
CID 18598207
(4-cyanophenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 13383549
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-decylcyclohexane-1-carboxylate
CID 70404465
(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942
[4-[2-(4-cyanophenyl)ethyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 70404440
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 14437599
(4-cyanophenyl) (2S,7S)-7-hexyl-1,2,3,4,5,6,7,8-octahydrophenanthrene-2-carboxylate
CID 141032924
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
(4-cyanophenyl) 2-(4-pentoxyphenyl)-1,3-dioxane-5-carboxylate
CID 18598205
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate (CID 169302426) is [4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate is CCCCCCC1COC(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)OC1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate?
The InChIKey is SSPCLZUBJIWLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-2-3-4-5-6-19-16-27-24(28-17-19)23(26)29-22-13-11-21(12-14-22)20-9-7-18(15-25)8-10-20/h7-14,19,24H,2-6,16-17H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate?
[4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 5-hexyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 169302426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).