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

C22H25NO6 — CID 71279464

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

2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl 2-methylpropanoate (PubChem CID 71279464) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl 2-methylpropanoate
• PubChem CID: 71279464
• Molecular Formula: C22H25NO6
• Molecular Weight: 399.44 g/mol
• Exact Mass: 399.17
• IUPAC Name: 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl 2-methylpropanoate
• SMILES: COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCCOC(=O)C(C)C)c1OC
• InChI: InChI=1S/C22H25NO6/c1-13(2)22(25)29-10-9-28-19-16(7-8-18(26-3)20(19)27-4)14-5-6-17-15(11-14)12-23-21(17)24/h5-8,11,13H,9-10,12H2,1-4H3,(H,23,24)
• InChIKey: XIYXBMMMDDHFHY-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.44
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl 2-methylpropanoate (CID 71279464) is 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl 2-methylpropanoate.

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

The canonical SMILES for 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl 2-methylpropanoate is COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCCOC(=O)C(C)C)c1OC.

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

The InChIKey is XIYXBMMMDDHFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-13(2)22(25)29-10-9-28-19-16(7-8-18(26-3)20(19)27-4)14-5-6-17-15(11-14)12-23-21(17)24/h5-8,11,13H,9-10,12H2,1-4H3,(H,23,24).

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

2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl 2-methylpropanoate has a molecular weight of 399.44 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 71279464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).