1,3-bis[4-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol

C53H52O7 — CID 59148737

About 1,3-bis[4-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol

1,3-bis[4-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol (PubChem CID 59148737) has the molecular formula C53H52O7 and a molecular weight of 800.99 g/mol. Its IUPAC name is 1,3-bis[4-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1,3-bis[4-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol
• PubChem CID: 59148737
• Molecular Formula: C53H52O7
• Molecular Weight: 800.99 g/mol
• Exact Mass: 800.37
• IUPAC Name: 1,3-bis[4-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol
• SMILES: Cc1ccc2c(c1)C(c1ccc(OCC(O)COc3ccc(C4(c5ccc(OCC6CO6)cc5)CCc5ccc(C)cc54)cc3)cc1)(c1ccc(OCC3CO3)cc1)CC2
• InChI: InChI=1S/C53H52O7/c1-35-3-5-37-23-25-52(50(37)27-35,41-11-19-46(20-12-41)57-31-48-33-59-48)39-7-15-44(16-8-39)55-29-43(54)30-56-45-17-9-40(10-18-45)53(26-24-38-6-4-36(2)28-51(38)53)42-13-21-47(22-14-42)58-32-49-34-60-49/h3-22,27-28,43,48-49,54H,23-26,29-34H2,1-2H3
• InChIKey: ZOLCEKDCXMDBLN-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 82.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.99
LogP ≤ 5	9.24
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-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol?

The IUPAC name of 1,3-bis[4-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol (CID 59148737) is 1,3-bis[4-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1,3-bis[4-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1,3-bis[4-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol is Cc1ccc2c(c1)C(c1ccc(OCC(O)COc3ccc(C4(c5ccc(OCC6CO6)cc5)CCc5ccc(C)cc54)cc3)cc1)(c1ccc(OCC3CO3)cc1)CC2.

What is the InChIKey of 1,3-bis[4-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol?

The InChIKey is ZOLCEKDCXMDBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52O7/c1-35-3-5-37-23-25-52(50(37)27-35,41-11-19-46(20-12-41)57-31-48-33-59-48)39-7-15-44(16-8-39)55-29-43(54)30-56-45-17-9-40(10-18-45)53(26-24-38-6-4-36(2)28-51(38)53)42-13-21-47(22-14-42)58-32-49-34-60-49/h3-22,27-28,43,48-49,54H,23-26,29-34H2,1-2H3.

What are the key properties of 1,3-bis[4-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol?

1,3-bis[4-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol has a molecular weight of 800.99 g/mol, XLogP of 9.24, 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-[6-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]-2,3-dihydroinden-1-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 59148737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).