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

C49H48O7 — CID 118685638

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

1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol (PubChem CID 118685638) has the molecular formula C49H48O7 and a molecular weight of 748.92 g/mol. Its IUPAC name is 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol
• PubChem CID: 118685638
• Molecular Formula: C49H48O7
• Molecular Weight: 748.92 g/mol
• Exact Mass: 748.34
• IUPAC Name: 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol
• SMILES: CC(c1ccccc1)(c1ccc(OCC(O)COc2ccc(C(C)(c3ccccc3)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1
• InChI: InChI=1S/C49H48O7/c1-48(35-9-5-3-6-10-35,39-17-25-44(26-18-39)53-31-46-33-55-46)37-13-21-42(22-14-37)51-29-41(50)30-52-43-23-15-38(16-24-43)49(2,36-11-7-4-8-12-36)40-19-27-45(28-20-40)54-32-47-34-56-47/h3-28,41,46-47,50H,29-34H2,1-2H3
• InChIKey: KAYJCDBREQRMNZ-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 82.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.92
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol (CID 118685638) is 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol.

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

The canonical SMILES for 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol is CC(c1ccccc1)(c1ccc(OCC(O)COc2ccc(C(C)(c3ccccc3)c3ccc(OCC4CO4)cc3)cc2)cc1)c1ccc(OCC2CO2)cc1.

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

The InChIKey is KAYJCDBREQRMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48O7/c1-48(35-9-5-3-6-10-35,39-17-25-44(26-18-39)53-31-46-33-55-46)37-13-21-42(22-14-37)51-29-41(50)30-52-43-23-15-38(16-24-43)49(2,36-11-7-4-8-12-36)40-19-27-45(28-20-40)54-32-47-34-56-47/h3-28,41,46-47,50H,29-34H2,1-2H3.

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

1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol has a molecular weight of 748.92 g/mol, XLogP of 8.77, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol is sourced from PubChem (CID 118685638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).