2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

C36H24N2O6 — CID 20812377

About 2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione

2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (PubChem CID 20812377) has the molecular formula C36H24N2O6 and a molecular weight of 580.60 g/mol. Its IUPAC name is 2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
• PubChem CID: 20812377
• Molecular Formula: C36H24N2O6
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.16
• IUPAC Name: 2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
• SMILES: Cc1cccc(Oc2cccc(Oc3cccc(N4C(=O)c5ccc(-c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)c3)c2)c1
• InChI: InChI=1S/C36H24N2O6/c1-21-6-3-8-25(16-21)43-27-10-5-11-28(20-27)44-26-9-4-7-24(19-26)38-35(41)30-15-13-23(18-32(30)36(38)42)22-12-14-29-31(17-22)34(40)37(2)33(29)39/h3-20H,1-2H3
• InChIKey: JSGFYLTZVVWQID-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione (CID 20812377) is 2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is Cc1cccc(Oc2cccc(Oc3cccc(N4C(=O)c5ccc(-c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)c3)c2)c1.

What is the InChIKey of 2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?

The InChIKey is JSGFYLTZVVWQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2O6/c1-21-6-3-8-25(16-21)43-27-10-5-11-28(20-27)44-26-9-4-7-24(19-26)38-35(41)30-15-13-23(18-32(30)36(38)42)22-12-14-29-31(17-22)34(40)37(2)33(29)39/h3-20H,1-2H3.

What are the key properties of 2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione?

2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione has a molecular weight of 580.60 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 20812377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).