(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane

C26H36O2 — CID 70419259

IUPAC(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane
SMILESCCCCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(CCCC)cc3)cc2)CO1
InChIInChI=1S/C26H36O2/c1-3-5-7-8-10-25-19-28-26(20-27-25)24-17-15-23(16-18-24)22-13-11-21(12-14-22)9-6-4-2/h11-18,25-26H,3-10,19-20H2,1-2H3/t25-,26-/m1/s1
InChIKeyWJWNUAKGWYUEHA-CLJLJLNGSA-N
MW380.57 g/mol
LogP7.12
Rot. Bonds10

About (2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane

(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane (PubChem CID 70419259) has the molecular formula C26H36O2 and a molecular weight of 380.57 g/mol. Its IUPAC name is (2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane.

Molecular Properties

Compound Name(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane
PubChem CID70419259
Molecular FormulaC26H36O2
Molecular Weight380.57 g/mol
Exact Mass380.27
IUPAC Name(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane
SMILESCCCCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(CCCC)cc3)cc2)CO1
InChIInChI=1S/C26H36O2/c1-3-5-7-8-10-25-19-28-26(20-27-25)24-17-15-23(16-18-24)22-13-11-21(12-14-22)9-6-4-2/h11-18,25-26H,3-10,19-20H2,1-2H3/t25-,26-/m1/s1
InChIKeyWJWNUAKGWYUEHA-CLJLJLNGSA-N
XLogP7.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane
CID 54258152
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane
CID 54058550
(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane
CID 54540490
4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70418834
2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane
CID 56990135
2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane
CID 57261176
2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
CID 57028242
(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419534
(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419032
2-heptyl-5-(4-heptylphenyl)oxane
CID 21247540
2-(4-heptylphenyl)-5-hexyloxane
CID 21247717
5-heptyl-2-(4-heptylphenyl)oxane
CID 21247546

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane?
The IUPAC name of (2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane (CID 70419259) is (2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane.
What is the SMILES notation for (2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane?
The canonical SMILES for (2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane is CCCCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(CCCC)cc3)cc2)CO1.
What is the InChIKey of (2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane?
The InChIKey is WJWNUAKGWYUEHA-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H36O2/c1-3-5-7-8-10-25-19-28-26(20-27-25)24-17-15-23(16-18-24)22-13-11-21(12-14-22)9-6-4-2/h11-18,25-26H,3-10,19-20H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of (2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane?
(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane has a molecular weight of 380.57 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane is sourced from PubChem (CID 70419259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).