1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol

C38H44O6 — CID 57097261

About 1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol

1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol (PubChem CID 57097261) has the molecular formula C38H44O6 and a molecular weight of 596.76 g/mol. Its IUPAC name is 1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
• PubChem CID: 57097261
• Molecular Formula: C38H44O6
• Molecular Weight: 596.76 g/mol
• Exact Mass: 596.31
• IUPAC Name: 1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol
• SMILES: CC(O)COc1ccc(C(C)(c2ccc(OCC(C)O)cc2)c2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1
• InChI: InChI=1S/C38H44O6/c1-26(39)22-41-33-18-12-31(13-19-33)38(5,32-14-20-34(21-15-32)42-23-27(2)40)30-8-6-28(7-9-30)37(3,4)29-10-16-35(17-11-29)43-24-36-25-44-36/h6-21,26-27,36,39-40H,22-25H2,1-5H3
• InChIKey: MSKPJYXNFBOXJH-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.76
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol?

The IUPAC name of 1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol (CID 57097261) is 1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol?

The canonical SMILES for 1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol is CC(O)COc1ccc(C(C)(c2ccc(OCC(C)O)cc2)c2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1.

What is the InChIKey of 1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol?

The InChIKey is MSKPJYXNFBOXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O6/c1-26(39)22-41-33-18-12-31(13-19-33)38(5,32-14-20-34(21-15-32)42-23-27(2)40)30-8-6-28(7-9-30)37(3,4)29-10-16-35(17-11-29)43-24-36-25-44-36/h6-21,26-27,36,39-40H,22-25H2,1-5H3.

What are the key properties of 1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol?

1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol has a molecular weight of 596.76 g/mol, XLogP of 6.66, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[4-(2-hydroxypropoxy)phenyl]-1-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]propan-2-ol is sourced from PubChem (CID 57097261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).