ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate

C22H21N3O8 — CID 11385518

About ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate

ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate (PubChem CID 11385518) has the molecular formula C22H21N3O8 and a molecular weight of 455.42 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
• PubChem CID: 11385518
• Molecular Formula: C22H21N3O8
• Molecular Weight: 455.42 g/mol
• Exact Mass: 455.13
• IUPAC Name: ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C4NOC(=O)N4)ccc3C2=O)c(O)c1
• InChI: InChI=1S/C22H21N3O8/c1-2-31-19(28)11-32-14-4-6-16(17(26)8-14)18(27)10-25-9-13-7-12(3-5-15(13)21(25)29)20-23-22(30)33-24-20/h3-8,20,24,26H,2,9-11H2,1H3,(H,23,30)
• InChIKey: UJDUGBORGDYFCH-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.42
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate (CID 11385518) is ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)CN2Cc3cc(C4NOC(=O)N4)ccc3C2=O)c(O)c1.

What is the InChIKey of ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

The InChIKey is UJDUGBORGDYFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O8/c1-2-31-19(28)11-32-14-4-6-16(17(26)8-14)18(27)10-25-9-13-7-12(3-5-15(13)21(25)29)20-23-22(30)33-24-20/h3-8,20,24,26H,2,9-11H2,1H3,(H,23,30).

What are the key properties of ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate?

ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate has a molecular weight of 455.42 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-hydroxy-4-[2-[3-oxo-6-(5-oxo-1,2,4-oxadiazolidin-3-yl)-1H-isoindol-2-yl]acetyl]phenoxy]acetate is sourced from PubChem (CID 11385518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).