2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

C42H28N2O9S — CID 67472814

About 2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (PubChem CID 67472814) has the molecular formula C42H28N2O9S and a molecular weight of 736.76 g/mol. Its IUPAC name is 2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
• PubChem CID: 67472814
• Molecular Formula: C42H28N2O9S
• Molecular Weight: 736.76 g/mol
• Exact Mass: 736.15
• IUPAC Name: 2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
• SMILES: Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N5C(=O)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6C5=O)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C42H28N2O9S/c1-25-3-7-27(8-4-25)51-29-11-17-33(18-12-29)54(49,50)34-19-13-30(14-20-34)52-28-9-5-26(6-10-28)44-41(47)36-22-16-32(24-38(36)42(44)48)53-31-15-21-35-37(23-31)40(46)43(2)39(35)45/h3-24H,1-2H3
• InChIKey: FKLXYQAVKYLWGV-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 136.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.76
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (CID 67472814) is 2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N5C(=O)c6ccc(Oc7ccc8c(c7)C(=O)N(C)C8=O)cc6C5=O)cc4)cc3)cc2)cc1.

What is the InChIKey of 2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

The InChIKey is FKLXYQAVKYLWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O9S/c1-25-3-7-27(8-4-25)51-29-11-17-33(18-12-29)54(49,50)34-19-13-30(14-20-34)52-28-9-5-26(6-10-28)44-41(47)36-22-16-32(24-38(36)42(44)48)53-31-15-21-35-37(23-31)40(46)43(2)39(35)45/h3-24H,1-2H3.

What are the key properties of 2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?

2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione has a molecular weight of 736.76 g/mol, XLogP of 8.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 67472814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).