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

C23H30O2 — CID 54058550

IUPAC(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane
SMILESCCCCc1ccc(-c2ccc([C@@H]3CO[C@@H](CCC)CO3)cc2)cc1
InChIInChI=1S/C23H30O2/c1-3-5-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)23-17-24-22(6-4-2)16-25-23/h8-15,22-23H,3-7,16-17H2,1-2H3/t22-,23-/m0/s1
InChIKeyLXZSZZILHXLIHZ-GOTSBHOMSA-N
MW338.49 g/mol
LogP5.95
Rot. Bonds7

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

(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane (PubChem CID 54058550) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane.

Molecular Properties

Compound Name(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane
PubChem CID54058550
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane
SMILESCCCCc1ccc(-c2ccc([C@@H]3CO[C@@H](CCC)CO3)cc2)cc1
InChIInChI=1S/C23H30O2/c1-3-5-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)23-17-24-22(6-4-2)16-25-23/h8-15,22-23H,3-7,16-17H2,1-2H3/t22-,23-/m0/s1
InChIKeyLXZSZZILHXLIHZ-GOTSBHOMSA-N
XLogP5.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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
4-[4-[(2S,5R)-5-propyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70419836
(2R,5S)-2-(4-ethylphenyl)-5-hexyl-1,4-dioxane
CID 54540490
(2R,5S)-2-butyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419032
2-[4-(4-butylcyclohexyl)phenyl]-5-propyl-1,4-dioxane
CID 57286357
(2R,5S)-2-butyl-5-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-1,4-dioxane
CID 70419534
4-[4-[(2S,5R)-5-heptyl-1,4-dioxan-2-yl]phenyl]benzonitrile
CID 70418834
(2R,5S)-2-(4-methylphenyl)-5-(4-propylphenyl)-1,4-dioxane
CID 54194992
2-butyl-5-[4-(4-butylcyclohexyl)phenyl]-1,4-dioxane
CID 56983975
2-(4-heptylphenyl)-5-hexyloxane
CID 21247717
5-heptyl-2-(4-heptylphenyl)oxane
CID 21247546

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane?
The IUPAC name of (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane (CID 54058550) is (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane.
What is the SMILES notation for (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane?
The canonical SMILES for (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane is CCCCc1ccc(-c2ccc([C@@H]3CO[C@@H](CCC)CO3)cc2)cc1.
What is the InChIKey of (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane?
The InChIKey is LXZSZZILHXLIHZ-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H30O2/c1-3-5-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)23-17-24-22(6-4-2)16-25-23/h8-15,22-23H,3-7,16-17H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane?
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane has a molecular weight of 338.49 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-propyl-1,4-dioxane is sourced from PubChem (CID 54058550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).