1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol

C35H36O7 — CID 59660341

About 1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol

1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol (PubChem CID 59660341) has the molecular formula C35H36O7 and a molecular weight of 568.67 g/mol. Its IUPAC name is 1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol
• PubChem CID: 59660341
• Molecular Formula: C35H36O7
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.25
• IUPAC Name: 1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol
• SMILES: OC(COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1)COc1ccc(Cc2ccc(OC3COC3)cc2)cc1
• InChI: InChI=1S/C35H36O7/c36-29(19-38-30-9-1-25(2-10-30)17-27-5-13-32(14-6-27)40-23-34-24-41-34)20-39-31-11-3-26(4-12-31)18-28-7-15-33(16-8-28)42-35-21-37-22-35/h1-16,29,34-36H,17-24H2
• InChIKey: CHVYTXNQCBKCAC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol?

The IUPAC name of 1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol (CID 59660341) is 1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol?

The canonical SMILES for 1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol is OC(COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1)COc1ccc(Cc2ccc(OC3COC3)cc2)cc1.

What is the InChIKey of 1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol?

The InChIKey is CHVYTXNQCBKCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O7/c36-29(19-38-30-9-1-25(2-10-30)17-27-5-13-32(14-6-27)40-23-34-24-41-34)20-39-31-11-3-26(4-12-31)18-28-7-15-33(16-8-28)42-35-21-37-22-35/h1-16,29,34-36H,17-24H2.

What are the key properties of 1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol?

1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol has a molecular weight of 568.67 g/mol, XLogP of 5.24, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(oxetan-3-yloxy)phenyl]methyl]phenoxy]-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 59660341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).