2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane

C27H36O4 — CID 142418463

About 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane

2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane (PubChem CID 142418463) has the molecular formula C27H36O4 and a molecular weight of 424.58 g/mol. Its IUPAC name is 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane
• PubChem CID: 142418463
• Molecular Formula: C27H36O4
• Molecular Weight: 424.58 g/mol
• Exact Mass: 424.26
• IUPAC Name: 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane
• SMILES: CC(C)c1cc(C(C)(C)c2ccc(OCC3CO3)c(C(C)C)c2)ccc1OCC1CO1
• InChI: InChI=1S/C27H36O4/c1-17(2)23-11-19(7-9-25(23)30-15-21-13-28-21)27(5,6)20-8-10-26(24(12-20)18(3)4)31-16-22-14-29-22/h7-12,17-18,21-22H,13-16H2,1-6H3
• InChIKey: GSQHFHBGLWWTGH-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane?

The IUPAC name of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane (CID 142418463) is 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane.

What is the SMILES notation for 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane?

The canonical SMILES for 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane is CC(C)c1cc(C(C)(C)c2ccc(OCC3CO3)c(C(C)C)c2)ccc1OCC1CO1.

What is the InChIKey of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane?

The InChIKey is GSQHFHBGLWWTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4/c1-17(2)23-11-19(7-9-25(23)30-15-21-13-28-21)27(5,6)20-8-10-26(24(12-20)18(3)4)31-16-22-14-29-22/h7-12,17-18,21-22H,13-16H2,1-6H3.

What are the key properties of 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane?

2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane has a molecular weight of 424.58 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane is sourced from PubChem (CID 142418463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).