2-methyl-5-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

C43H28N2O9S — CID 59950484

About 2-methyl-5-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

2-methyl-5-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (PubChem CID 59950484) has the molecular formula C43H28N2O9S and a molecular weight of 748.77 g/mol. Its IUPAC name is 2-methyl-5-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
• PubChem CID: 59950484
• Molecular Formula: C43H28N2O9S
• Molecular Weight: 748.77 g/mol
• Exact Mass: 748.15
• IUPAC Name: 2-methyl-5-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
• SMILES: Cc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N5C(=O)c6ccc(C(=O)c7ccc8c(c7)C(=O)N(C)C8=O)cc6C5=O)c4)cc3)cc2)c1
• InChI: InChI=1S/C43H28N2O9S/c1-25-5-3-7-31(21-25)53-29-11-15-33(16-12-29)55(51,52)34-17-13-30(14-18-34)54-32-8-4-6-28(24-32)45-42(49)36-20-10-27(23-38(36)43(45)50)39(46)26-9-19-35-37(22-26)41(48)44(2)40(35)47/h3-24H,1-2H3
• InChIKey: ZGVDBONVTNWDDR-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 144.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.77
LogP ≤ 5	7.67
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-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (CID 59950484) is 2-methyl-5-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is Cc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(N5C(=O)c6ccc(C(=O)c7ccc8c(c7)C(=O)N(C)C8=O)cc6C5=O)c4)cc3)cc2)c1.

What is the InChIKey of 2-methyl-5-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

The InChIKey is ZGVDBONVTNWDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2O9S/c1-25-5-3-7-31(21-25)53-29-11-15-33(16-12-29)55(51,52)34-17-13-30(14-18-34)54-32-8-4-6-28(24-32)45-42(49)36-20-10-27(23-38(36)43(45)50)39(46)26-9-19-35-37(22-26)41(48)44(2)40(35)47/h3-24H,1-2H3.

What are the key properties of 2-methyl-5-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?

2-methyl-5-[2-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione has a molecular weight of 748.77 g/mol, XLogP of 7.67, 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-[3-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 59950484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).