(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane

C28H38O2 — CID 70419534

IUPAC(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane
SMILESCCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(C4CCC(CC)CC4)cc3)cc2)CO1
InChIInChI=1S/C28H38O2/c1-3-5-6-27-19-30-28(20-29-27)26-17-15-25(16-18-26)24-13-11-23(12-14-24)22-9-7-21(4-2)8-10-22/h11-18,21-22,27-28H,3-10,19-20H2,1-2H3/t21?,22?,27-,28-/m1/s1
InChIKeyXAZPHTNMJZGGML-LQRCLESYSA-N
MW406.61 g/mol
LogP7.68
Rot. Bonds7

About (2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane

(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane (PubChem CID 70419534) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is (2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane.

Molecular Properties

Compound Name(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane
PubChem CID70419534
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane
SMILESCCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(C4CCC(CC)CC4)cc3)cc2)CO1
InChIInChI=1S/C28H38O2/c1-3-5-6-27-19-30-28(20-29-27)26-17-15-25(16-18-26)24-13-11-23(12-14-24)22-9-7-21(4-2)8-10-22/h11-18,21-22,27-28H,3-10,19-20H2,1-2H3/t21?,22?,27-,28-/m1/s1
InChIKeyXAZPHTNMJZGGML-LQRCLESYSA-N
XLogP7.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419032
2-butyl-5-[4-(4-butylcyclohexyl)phenyl]-1,4-dioxane
CID 56983975
2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane
CID 57286357
2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane
CID 56990135
(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane
CID 70419259
(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
4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70418834
2-butyl-5-(4-propoxyphenyl)-1,4-dioxane
CID 56985912
1-(4-butylcyclohexyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 20538184
(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane
CID 54540490
2-butyl-5-(4-hexoxyphenyl)-1,4-dioxane
CID 57028242

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane?
The IUPAC name of (2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane (CID 70419534) is (2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane.
What is the SMILES notation for (2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane?
The canonical SMILES for (2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane is CCCC[C@@H]1CO[C@@H](c2ccc(-c3ccc(C4CCC(CC)CC4)cc3)cc2)CO1.
What is the InChIKey of (2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane?
The InChIKey is XAZPHTNMJZGGML-LQRCLESYSA-N. The full InChI is InChI=1S/C28H38O2/c1-3-5-6-27-19-30-28(20-29-27)26-17-15-25(16-18-26)24-13-11-23(12-14-24)22-9-7-21(4-2)8-10-22/h11-18,21-22,27-28H,3-10,19-20H2,1-2H3/t21?,22?,27-,28-/m1/s1.
What are the key properties of (2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane?
(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane has a molecular weight of 406.61 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane is sourced from PubChem (CID 70419534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).