oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate

C34H24N2O11 — CID 175152109

About oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate

oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate (PubChem CID 175152109) has the molecular formula C34H24N2O11 and a molecular weight of 636.57 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate.

Molecular Properties

• Compound Name: oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate
• PubChem CID: 175152109
• Molecular Formula: C34H24N2O11
• Molecular Weight: 636.57 g/mol
• Exact Mass: 636.14
• IUPAC Name: oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate
• SMILES: O=C(OCC1CO1)c1ccc2c(c1)ON(c1ccc(Oc3cccc(N4C(=O)c5ccc(C(=O)OCC6CO6)cc5C4=O)c3)cc1)O2
• InChI: InChI=1S/C34H24N2O11/c37-31-27-10-4-19(33(39)43-17-25-15-41-25)12-28(27)32(38)35(31)22-2-1-3-24(14-22)45-23-8-6-21(7-9-23)36-46-29-11-5-20(13-30(29)47-36)34(40)44-18-26-16-42-26/h1-14,25-26H,15-18H2
• InChIKey: JOZUPQGPGYZRDV-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 145.97 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.57
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate?

The IUPAC name of oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate (CID 175152109) is oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate.

What is the SMILES notation for oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate?

The canonical SMILES for oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate is O=C(OCC1CO1)c1ccc2c(c1)ON(c1ccc(Oc3cccc(N4C(=O)c5ccc(C(=O)OCC6CO6)cc5C4=O)c3)cc1)O2.

What is the InChIKey of oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate?

The InChIKey is JOZUPQGPGYZRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O11/c37-31-27-10-4-19(33(39)43-17-25-15-41-25)12-28(27)32(38)35(31)22-2-1-3-24(14-22)45-23-8-6-21(7-9-23)36-46-29-11-5-20(13-30(29)47-36)34(40)44-18-26-16-42-26/h1-14,25-26H,15-18H2.

What are the key properties of oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate?

oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate has a molecular weight of 636.57 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for oxiran-2-ylmethyl 2-[4-[3-[5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3,2-benzodioxazole-5-carboxylate is sourced from PubChem (CID 175152109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).