1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

C78H88O14 — CID 159105635

About 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol

1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 159105635) has the molecular formula C78H88O14 and a molecular weight of 1249.55 g/mol. Its IUPAC name is 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• PubChem CID: 159105635
• Molecular Formula: C78H88O14
• Molecular Weight: 1249.55 g/mol
• Exact Mass: 1248.62
• IUPAC Name: 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
• SMILES: CC(C)(c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1.CC(C)(c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1
• InChI: InChI=1S/2C39H44O7/c2*1-38(2,29-9-17-34(18-10-29)43-23-36-25-45-36)27-5-13-32(14-6-27)41-21-31(40)22-42-33-15-7-28(8-16-33)39(3,4)30-11-19-35(20-12-30)44-24-37-26-46-37/h2*5-20,31,36-37,40H,21-26H2,1-4H3
• InChIKey: KDVOWSOGQIGJJU-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 164.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.55
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol?

The IUPAC name of 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 159105635) is 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol.

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

The canonical SMILES for 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(C)(c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1.CC(C)(c1ccc(OCC(O)COc2ccc(C(C)(C)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1.

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

The InChIKey is KDVOWSOGQIGJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C39H44O7/c2*1-38(2,29-9-17-34(18-10-29)43-23-36-25-45-36)27-5-13-32(14-6-27)41-21-31(40)22-42-33-15-7-28(8-16-33)39(3,4)30-11-19-35(20-12-30)44-24-37-26-46-37/h2*5-20,31,36-37,40H,21-26H2,1-4H3.

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

1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 1249.55 g/mol, XLogP of 13.42, 32 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 159105635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).