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

C51H48O7 — CID 59148719

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

1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol (PubChem CID 59148719) has the molecular formula C51H48O7 and a molecular weight of 772.94 g/mol. Its IUPAC name is 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol
• PubChem CID: 59148719
• Molecular Formula: C51H48O7
• Molecular Weight: 772.94 g/mol
• Exact Mass: 772.34
• IUPAC Name: 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol
• SMILES: OC(COc1ccc(C2(c3ccc(OCC4CO4)cc3)Cc3ccccc3C2)cc1)COc1ccc(C2(c3ccc(OCC4CO4)cc3)Cc3ccccc3C2)cc1
• InChI: InChI=1S/C51H48O7/c52-43(29-53-44-17-9-39(10-18-44)50(25-35-5-1-2-6-36(35)26-50)41-13-21-46(22-14-41)55-31-48-33-57-48)30-54-45-19-11-40(12-20-45)51(27-37-7-3-4-8-38(37)28-51)42-15-23-47(24-16-42)56-32-49-34-58-49/h1-24,43,48-49,52H,25-34H2
• InChIKey: LENREENDVQTFKY-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 82.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.94
LogP ≤ 5	8.23
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 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol?

The IUPAC name of 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol (CID 59148719) is 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol.

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

The canonical SMILES for 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol is OC(COc1ccc(C2(c3ccc(OCC4CO4)cc3)Cc3ccccc3C2)cc1)COc1ccc(C2(c3ccc(OCC4CO4)cc3)Cc3ccccc3C2)cc1.

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

The InChIKey is LENREENDVQTFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48O7/c52-43(29-53-44-17-9-39(10-18-44)50(25-35-5-1-2-6-36(35)26-50)41-13-21-46(22-14-41)55-31-48-33-57-48)30-54-45-19-11-40(12-20-45)51(27-37-7-3-4-8-38(37)28-51)42-15-23-47(24-16-42)56-32-49-34-58-49/h1-24,43,48-49,52H,25-34H2.

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

1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol has a molecular weight of 772.94 g/mol, XLogP of 8.23, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]-1,3-dihydroinden-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 59148719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).