2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane

C37H40O6 — CID 135321964

About 2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane

2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane (PubChem CID 135321964) has the molecular formula C37H40O6 and a molecular weight of 580.72 g/mol. Its IUPAC name is 2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane
• PubChem CID: 135321964
• Molecular Formula: C37H40O6
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.28
• IUPAC Name: 2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane
• SMILES: c1ccc(C(c2ccccc2)(c2ccc(OCCCOCC3CO3)cc2)c2ccc(OCCCOCC3CO3)cc2)cc1
• InChI: InChI=1S/C37H40O6/c1-3-9-29(10-4-1)37(30-11-5-2-6-12-30,31-13-17-33(18-14-31)40-23-7-21-38-25-35-27-42-35)32-15-19-34(20-16-32)41-24-8-22-39-26-36-28-43-36/h1-6,9-20,35-36H,7-8,21-28H2
• InChIKey: KPLZLQRNSMYNGZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 61.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane?

The IUPAC name of 2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane (CID 135321964) is 2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane.

What is the SMILES notation for 2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane?

The canonical SMILES for 2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane is c1ccc(C(c2ccccc2)(c2ccc(OCCCOCC3CO3)cc2)c2ccc(OCCCOCC3CO3)cc2)cc1.

What is the InChIKey of 2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane?

The InChIKey is KPLZLQRNSMYNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40O6/c1-3-9-29(10-4-1)37(30-11-5-2-6-12-30,31-13-17-33(18-14-31)40-23-7-21-38-25-35-27-42-35)32-15-19-34(20-16-32)41-24-8-22-39-26-36-28-43-36/h1-6,9-20,35-36H,7-8,21-28H2.

What are the key properties of 2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane?

2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane has a molecular weight of 580.72 g/mol, XLogP of 6.44, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane is sourced from PubChem (CID 135321964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).