[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate

C26H31NO6 — CID 71279901

About [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate

[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate (PubChem CID 71279901) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate.

Molecular Properties

• Compound Name: [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate
• PubChem CID: 71279901
• Molecular Formula: C26H31NO6
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.22
• IUPAC Name: [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate
• SMILES: COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC(C)(C)OC(=O)C2CCCC2)c1OC
• InChI: InChI=1S/C26H31NO6/c1-26(2,33-25(29)16-7-5-6-8-16)15-32-22-19(11-12-21(30-3)23(22)31-4)17-9-10-20-18(13-17)14-27-24(20)28/h9-13,16H,5-8,14-15H2,1-4H3,(H,27,28)
• InChIKey: GGAYYHDIKUTPQX-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate?

The IUPAC name of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate (CID 71279901) is [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate.

What is the SMILES notation for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate?

The canonical SMILES for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate is COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC(C)(C)OC(=O)C2CCCC2)c1OC.

What is the InChIKey of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate?

The InChIKey is GGAYYHDIKUTPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-26(2,33-25(29)16-7-5-6-8-16)15-32-22-19(11-12-21(30-3)23(22)31-4)17-9-10-20-18(13-17)14-27-24(20)28/h9-13,16H,5-8,14-15H2,1-4H3,(H,27,28).

What are the key properties of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate?

[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate has a molecular weight of 453.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-2-methylpropan-2-yl] cyclopentanecarboxylate is sourced from PubChem (CID 71279901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).