2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane

C25H34O4 — CID 139657244

IUPAC2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane
SMILESCCOCCOCCCCc1ccc(-c2ccc(OC3CCCCO3)cc2)cc1
InChIInChI=1S/C25H34O4/c1-2-26-19-20-27-17-5-3-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)29-25-8-4-6-18-28-25/h9-16,25H,2-8,17-20H2,1H3
InChIKeyJOISPRWKCMPHSJ-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.63
Rot. Bonds12

About 2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane

2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane (PubChem CID 139657244) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane.

Molecular Properties

Compound Name2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane
PubChem CID139657244
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane
SMILESCCOCCOCCCCc1ccc(-c2ccc(OC3CCCCO3)cc2)cc1
InChIInChI=1S/C25H34O4/c1-2-26-19-20-27-17-5-3-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)29-25-8-4-6-18-28-25/h9-16,25H,2-8,17-20H2,1H3
InChIKeyJOISPRWKCMPHSJ-UHFFFAOYSA-N
XLogP5.63
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.63
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-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane
CID 139657653
2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane
CID 139657325
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate
CID 139657287
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
[4-(oxan-2-yloxy)phenyl]methanethiol
CID 11264585
N-methyl-1-[4-(oxan-2-yloxy)phenyl]methanamine
CID 171418961
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561
2-[4-[(E)-4-[4-(oxan-2-yloxy)phenyl]hex-3-en-3-yl]phenoxy]oxane
CID 11339567
triethoxy-[4-(oxan-2-yloxy)phenyl]silane
CID 71105884
5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine
CID 139657254
2-[4-[4-(oxetan-2-yloxy)phenyl]phenoxy]oxetane
CID 67790428

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane?
The IUPAC name of 2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane (CID 139657244) is 2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane.
What is the SMILES notation for 2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane?
The canonical SMILES for 2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane is CCOCCOCCCCc1ccc(-c2ccc(OC3CCCCO3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane?
The InChIKey is JOISPRWKCMPHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-2-26-19-20-27-17-5-3-7-21-9-11-22(12-10-21)23-13-15-24(16-14-23)29-25-8-4-6-18-28-25/h9-16,25H,2-8,17-20H2,1H3.
What are the key properties of 2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane?
2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane has a molecular weight of 398.54 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane is sourced from PubChem (CID 139657244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).