4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol

C41H50O6 — CID 123286390

About 4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol

4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol (PubChem CID 123286390) has the molecular formula C41H50O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is 4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol.

Molecular Properties

• Compound Name: 4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol
• PubChem CID: 123286390
• Molecular Formula: C41H50O6
• Molecular Weight: 638.85 g/mol
• Exact Mass: 638.36
• IUPAC Name: 4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol
• SMILES: CCC(CC)(CC(O)COc1ccc(C(C)(C)c2ccc(O)cc2)cc1)Oc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1
• InChI: InChI=1S/C41H50O6/c1-7-41(8-2,25-34(43)26-44-35-19-11-30(12-20-35)39(3,4)29-9-17-33(42)18-10-29)47-37-23-15-32(16-24-37)40(5,6)31-13-21-36(22-14-31)45-27-38-28-46-38/h9-24,34,38,42-43H,7-8,25-28H2,1-6H3
• InChIKey: WQPWNMSSHYQKNR-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.85
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol?

The IUPAC name of 4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol (CID 123286390) is 4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol.

What is the SMILES notation for 4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol?

The canonical SMILES for 4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol is CCC(CC)(CC(O)COc1ccc(C(C)(C)c2ccc(O)cc2)cc1)Oc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1.

What is the InChIKey of 4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol?

The InChIKey is WQPWNMSSHYQKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50O6/c1-7-41(8-2,25-34(43)26-44-35-19-11-30(12-20-35)39(3,4)29-9-17-33(42)18-10-29)47-37-23-15-32(16-24-37)40(5,6)31-13-21-36(22-14-31)45-27-38-28-46-38/h9-24,34,38,42-43H,7-8,25-28H2,1-6H3.

What are the key properties of 4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol?

4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol has a molecular weight of 638.85 g/mol, XLogP of 8.59, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-ethyl-2-hydroxy-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexoxy]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 123286390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).