2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane

C39H34O4 — CID 141273927

About 2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane

2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane (PubChem CID 141273927) has the molecular formula C39H34O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane
• PubChem CID: 141273927
• Molecular Formula: C39H34O4
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.25
• IUPAC Name: 2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane
• SMILES: c1ccc(-c2ccc3c(c2)C(c2ccccc2)CC3(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)cc1
• InChI: InChI=1S/C39H34O4/c1-3-7-27(8-4-1)29-11-20-38-36(21-29)37(28-9-5-2-6-10-28)22-39(38,30-12-16-32(17-13-30)40-23-34-25-42-34)31-14-18-33(19-15-31)41-24-35-26-43-35/h1-21,34-35,37H,22-26H2
• InChIKey: IOFFRPWFUNXCSA-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane?

The IUPAC name of 2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane (CID 141273927) is 2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane.

What is the SMILES notation for 2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane?

The canonical SMILES for 2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane is c1ccc(-c2ccc3c(c2)C(c2ccccc2)CC3(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)cc1.

What is the InChIKey of 2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane?

The InChIKey is IOFFRPWFUNXCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O4/c1-3-7-27(8-4-1)29-11-20-38-36(21-29)37(28-9-5-2-6-10-28)22-39(38,30-12-16-32(17-13-30)40-23-34-25-42-34)31-14-18-33(19-15-31)41-24-35-26-43-35/h1-21,34-35,37H,22-26H2.

What are the key properties of 2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane?

2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane has a molecular weight of 566.70 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-3,5-diphenyl-2,3-dihydroinden-1-yl]phenoxy]methyl]oxirane is sourced from PubChem (CID 141273927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).