7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid

C25H31NO6 — CID 123239475

About 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid

7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid (PubChem CID 123239475) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid.

Molecular Properties

• Compound Name: 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid
• PubChem CID: 123239475
• Molecular Formula: C25H31NO6
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.22
• IUPAC Name: 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid
• SMILES: COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC(C)(C)CCCCC(=O)O)c1OC
• InChI: InChI=1S/C25H31NO6/c1-25(2,12-6-5-7-21(27)28)15-32-22-18(10-11-20(30-3)23(22)31-4)16-8-9-19-17(13-16)14-26-24(19)29/h8-11,13H,5-7,12,14-15H2,1-4H3,(H,26,29)(H,27,28)
• InChIKey: VSTSBMSNRVUBPX-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid?

The IUPAC name of 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid (CID 123239475) is 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid.

What is the SMILES notation for 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid?

The canonical SMILES for 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid is COc1ccc(-c2ccc3c(c2)CNC3=O)c(OCC(C)(C)CCCCC(=O)O)c1OC.

What is the InChIKey of 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid?

The InChIKey is VSTSBMSNRVUBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-25(2,12-6-5-7-21(27)28)15-32-22-18(10-11-20(30-3)23(22)31-4)16-8-9-19-17(13-16)14-26-24(19)29/h8-11,13H,5-7,12,14-15H2,1-4H3,(H,26,29)(H,27,28).

What are the key properties of 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid?

7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid has a molecular weight of 441.52 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroisoindol-5-yl)phenoxy]-6,6-dimethylheptanoic acid is sourced from PubChem (CID 123239475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).