2-methyl-5-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione

C36H24N2O6 — CID 22978855

About 2-methyl-5-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione

2-methyl-5-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione (PubChem CID 22978855) has the molecular formula C36H24N2O6 and a molecular weight of 580.60 g/mol. Its IUPAC name is 2-methyl-5-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione
• PubChem CID: 22978855
• Molecular Formula: C36H24N2O6
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.16
• IUPAC Name: 2-methyl-5-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione
• SMILES: Cc1cccc(N2C(=O)c3ccc(Oc4ccc(-c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5)cc4)cc3C2=O)c1
• InChI: InChI=1S/C36H24N2O6/c1-21-4-3-5-24(18-21)38-35(41)30-17-15-28(20-32(30)36(38)42)44-26-12-8-23(9-13-26)22-6-10-25(11-7-22)43-27-14-16-29-31(19-27)34(40)37(2)33(29)39/h3-20H,1-2H3
• InChIKey: XPVGZGFCFFKVAK-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-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione (CID 22978855) is 2-methyl-5-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione is Cc1cccc(N2C(=O)c3ccc(Oc4ccc(-c5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5)cc4)cc3C2=O)c1.

What is the InChIKey of 2-methyl-5-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione?

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

What are the key properties of 2-methyl-5-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione?

2-methyl-5-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]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-[4-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 22978855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).