2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane

C40H44O6 — CID 22168382

About 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane

2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane (PubChem CID 22168382) has the molecular formula C40H44O6 and a molecular weight of 620.79 g/mol. Its IUPAC name is 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane
• PubChem CID: 22168382
• Molecular Formula: C40H44O6
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.31
• IUPAC Name: 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane
• SMILES: Cc1cc(C(C)(C)c2ccc(C(C)(c3ccc(OCC4CO4)cc3)c3ccc(OCC4CO4)cc3)cc2)cc(C)c1OCC1CO1
• InChI: InChI=1S/C40H44O6/c1-26-18-32(19-27(2)38(26)46-25-37-24-45-37)39(3,4)28-6-8-29(9-7-28)40(5,30-10-14-33(15-11-30)41-20-35-22-43-35)31-12-16-34(17-13-31)42-21-36-23-44-36/h6-19,35-37H,20-25H2,1-5H3
• InChIKey: YIRDCSXAPXAHJE-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 65.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
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 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane?

The IUPAC name of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane (CID 22168382) is 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane.

What is the SMILES notation for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane?

The canonical SMILES for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane is Cc1cc(C(C)(C)c2ccc(C(C)(c3ccc(OCC4CO4)cc3)c3ccc(OCC4CO4)cc3)cc2)cc(C)c1OCC1CO1.

What is the InChIKey of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane?

The InChIKey is YIRDCSXAPXAHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O6/c1-26-18-32(19-27(2)38(26)46-25-37-24-45-37)39(3,4)28-6-8-29(9-7-28)40(5,30-10-14-33(15-11-30)41-20-35-22-43-35)31-12-16-34(17-13-31)42-21-36-23-44-36/h6-19,35-37H,20-25H2,1-5H3.

What are the key properties of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane?

2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane has a molecular weight of 620.79 g/mol, XLogP of 7.32, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenyl]propan-2-yl]-2,6-dimethylphenoxy]methyl]oxirane is sourced from PubChem (CID 22168382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).