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

C27H38O2 — CID 54258152

IUPAC(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane
SMILESCCCCCCC[C@H]1CO[C@H](c2ccc(-c3ccc(CCCC)cc3)cc2)CO1
InChIInChI=1S/C27H38O2/c1-3-5-7-8-9-11-26-20-29-27(21-28-26)25-18-16-24(17-19-25)23-14-12-22(13-15-23)10-6-4-2/h12-19,26-27H,3-11,20-21H2,1-2H3/t26-,27-/m0/s1
InChIKeyRBNLKXVXPKKQCH-SVBPBHIXSA-N
MW394.60 g/mol
LogP7.51
Rot. Bonds11

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

(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane (PubChem CID 54258152) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane.

Molecular Properties

Compound Name(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane
PubChem CID54258152
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane
SMILESCCCCCCC[C@H]1CO[C@H](c2ccc(-c3ccc(CCCC)cc3)cc2)CO1
InChIInChI=1S/C27H38O2/c1-3-5-7-8-9-11-26-20-29-27(21-28-26)25-18-16-24(17-19-25)23-14-12-22(13-15-23)10-6-4-2/h12-19,26-27H,3-11,20-21H2,1-2H3/t26-,27-/m0/s1
InChIKeyRBNLKXVXPKKQCH-SVBPBHIXSA-N
XLogP7.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.51
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

(2S,5R)-2-[4-(4-butylphenyl)phenyl]-5-hexyl-1,4-dioxane
CID 70419259
(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 (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane?
The IUPAC name of (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane (CID 54258152) is (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane.
What is the SMILES notation for (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane?
The canonical SMILES for (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane is CCCCCCC[C@H]1CO[C@H](c2ccc(-c3ccc(CCCC)cc3)cc2)CO1.
What is the InChIKey of (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane?
The InChIKey is RBNLKXVXPKKQCH-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H38O2/c1-3-5-7-8-9-11-26-20-29-27(21-28-26)25-18-16-24(17-19-25)23-14-12-22(13-15-23)10-6-4-2/h12-19,26-27H,3-11,20-21H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of (2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane?
(2R,5S)-2-[4-(4-butylphenyl)phenyl]-5-heptyl-1,4-dioxane has a molecular weight of 394.60 g/mol, XLogP of 7.51, 11 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-heptyl-1,4-dioxane is sourced from PubChem (CID 54258152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).