1-[4-[2-[4-[2-(oxiran-2-yloxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-3-[2-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]propan-2-ol

C44H54O7 — CID 90221788

About 1-[4-[2-[4-[2-(oxiran-2-yloxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-3-[2-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]propan-2-ol

1-[4-[2-[4-[2-(oxiran-2-yloxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-3-[2-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]propan-2-ol (PubChem CID 90221788) has the molecular formula C44H54O7 and a molecular weight of 694.91 g/mol. Its IUPAC name is 1-[4-[2-[4-[2-(oxiran-2-yloxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-3-[2-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[2-(oxiran-2-yloxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-3-[2-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]propan-2-ol
• PubChem CID: 90221788
• Molecular Formula: C44H54O7
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.39
• IUPAC Name: 1-[4-[2-[4-[2-(oxiran-2-yloxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-3-[2-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]propan-2-ol
• SMILES: CCC(C)(OC1CO1)c1ccc(C(C)(C)c2ccc(OCC(O)COC(C)(C)c3ccc(C(C)(C)c4ccc(OC5CO5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C44H54O7/c1-9-44(8,51-40-29-48-40)35-16-12-31(13-17-35)42(4,5)32-18-22-37(23-19-32)46-26-36(45)27-49-43(6,7)34-14-10-30(11-15-34)41(2,3)33-20-24-38(25-21-33)50-39-28-47-39/h10-25,36,39-40,45H,9,26-29H2,1-8H3
• InChIKey: WURGQDUANRUDNP-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 82.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	8.76
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-[2-[4-[2-(oxiran-2-yloxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-3-[2-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]propan-2-ol?

The IUPAC name of 1-[4-[2-[4-[2-(oxiran-2-yloxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-3-[2-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]propan-2-ol (CID 90221788) is 1-[4-[2-[4-[2-(oxiran-2-yloxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-3-[2-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]propan-2-ol.

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

The canonical SMILES for 1-[4-[2-[4-[2-(oxiran-2-yloxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-3-[2-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]propan-2-ol is CCC(C)(OC1CO1)c1ccc(C(C)(C)c2ccc(OCC(O)COC(C)(C)c3ccc(C(C)(C)c4ccc(OC5CO5)cc4)cc3)cc2)cc1.

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

The InChIKey is WURGQDUANRUDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54O7/c1-9-44(8,51-40-29-48-40)35-16-12-31(13-17-35)42(4,5)32-18-22-37(23-19-32)46-26-36(45)27-49-43(6,7)34-14-10-30(11-15-34)41(2,3)33-20-24-38(25-21-33)50-39-28-47-39/h10-25,36,39-40,45H,9,26-29H2,1-8H3.

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

1-[4-[2-[4-[2-(oxiran-2-yloxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-3-[2-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]propan-2-ol has a molecular weight of 694.91 g/mol, XLogP of 8.76, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[2-(oxiran-2-yloxy)butan-2-yl]phenyl]propan-2-yl]phenoxy]-3-[2-[4-[2-[4-(oxiran-2-yloxy)phenyl]propan-2-yl]phenyl]propan-2-yloxy]propan-2-ol is sourced from PubChem (CID 90221788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).