2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane

C28H38O4 — CID 139657653

IUPAC2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane
SMILESCC(CCCCc1ccc(-c2ccc(OC3CCCCO3)cc2)cc1)OC1CCCCO1
InChIInChI=1S/C28H38O4/c1-22(31-27-10-4-6-20-29-27)8-2-3-9-23-12-14-24(15-13-23)25-16-18-26(19-17-25)32-28-11-5-7-21-30-28/h12-19,22,27-28H,2-11,20-21H2,1H3
InChIKeyLFDFNXSVFZESJI-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.90
Rot. Bonds10

About 2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane

2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane (PubChem CID 139657653) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane.

Molecular Properties

Compound Name2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane
PubChem CID139657653
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane
SMILESCC(CCCCc1ccc(-c2ccc(OC3CCCCO3)cc2)cc1)OC1CCCCO1
InChIInChI=1S/C28H38O4/c1-22(31-27-10-4-6-20-29-27)8-2-3-9-23-12-14-24(15-13-23)25-16-18-26(19-17-25)32-28-11-5-7-21-30-28/h12-19,22,27-28H,2-11,20-21H2,1H3
InChIKeyLFDFNXSVFZESJI-UHFFFAOYSA-N
XLogP6.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane
CID 139657325
5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine
CID 139657254
2-[4-(oxan-2-yloxy)pentyl]-5-[4-(oxan-2-yloxy)phenyl]pyrimidine
CID 139657439
8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate
CID 139657287
2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane
CID 139657244
5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine
CID 139657569
[4-(oxan-2-yloxy)phenyl]methanethiol
CID 11264585
2-[(2S)-6-iodohexan-2-yl]oxyoxane
CID 11659617
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
2-[(2S)-5-chloropentan-2-yl]oxyoxane
CID 10750818
N-methyl-1-[4-(oxan-2-yloxy)phenyl]methanamine
CID 171418961
(2S)-2-hept-6-en-2-yloxyoxane
CID 139755185

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane?
The IUPAC name of 2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane (CID 139657653) is 2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane.
What is the SMILES notation for 2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane?
The canonical SMILES for 2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane is CC(CCCCc1ccc(-c2ccc(OC3CCCCO3)cc2)cc1)OC1CCCCO1.
What is the InChIKey of 2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane?
The InChIKey is LFDFNXSVFZESJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-22(31-27-10-4-6-20-29-27)8-2-3-9-23-12-14-24(15-13-23)25-16-18-26(19-17-25)32-28-11-5-7-21-30-28/h12-19,22,27-28H,2-11,20-21H2,1H3.
What are the key properties of 2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane?
2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane has a molecular weight of 438.61 g/mol, XLogP of 6.90, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane is sourced from PubChem (CID 139657653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).