2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane

C29H32O6 — CID 87427791

About 2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane

2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane (PubChem CID 87427791) has the molecular formula C29H32O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane
• PubChem CID: 87427791
• Molecular Formula: C29H32O6
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.22
• IUPAC Name: 2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane
• SMILES: Cc1cc(-c2ccc(-c3ccc(OC(C)OCC4CO4)cc3)cc2)ccc1OC(C)OCC1CO1
• InChI: InChI=1S/C29H32O6/c1-19-14-25(10-13-29(19)35-21(3)31-16-28-18-33-28)24-6-4-22(5-7-24)23-8-11-26(12-9-23)34-20(2)30-15-27-17-32-27/h4-14,20-21,27-28H,15-18H2,1-3H3
• InChIKey: FAVITLHUQCIVOO-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 61.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane?

The IUPAC name of 2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane (CID 87427791) is 2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane.

What is the SMILES notation for 2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane?

The canonical SMILES for 2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane is Cc1cc(-c2ccc(-c3ccc(OC(C)OCC4CO4)cc3)cc2)ccc1OC(C)OCC1CO1.

What is the InChIKey of 2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane?

The InChIKey is FAVITLHUQCIVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O6/c1-19-14-25(10-13-29(19)35-21(3)31-16-28-18-33-28)24-6-4-22(5-7-24)23-8-11-26(12-9-23)34-20(2)30-15-27-17-32-27/h4-14,20-21,27-28H,15-18H2,1-3H3.

What are the key properties of 2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane?

2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane has a molecular weight of 476.57 g/mol, XLogP of 5.61, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane is sourced from PubChem (CID 87427791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).