2-methyl-5-[4-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

C33H28N2O6 — CID 145108256

About 2-methyl-5-[4-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

2-methyl-5-[4-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 145108256) has the molecular formula C33H28N2O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[4-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
• PubChem CID: 145108256
• Molecular Formula: C33H28N2O6
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.19
• IUPAC Name: 2-methyl-5-[4-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
• SMILES: CN1C(=O)C2=C(CC(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4)cc3)C=C2)C1=O
• InChI: InChI=1S/C33H28N2O6/c1-33(2,19-5-9-21(10-6-19)40-23-13-15-25-27(17-23)31(38)34(3)29(25)36)20-7-11-22(12-8-20)41-24-14-16-26-28(18-24)32(39)35(4)30(26)37/h5-17,24H,18H2,1-4H3
• InChIKey: YSYUTIXBKAYCEE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	5.03
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-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[4-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (CID 145108256) is 2-methyl-5-[4-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[4-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[4-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is CN1C(=O)C2=C(CC(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4)cc3)C=C2)C1=O.

What is the InChIKey of 2-methyl-5-[4-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?

The InChIKey is YSYUTIXBKAYCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O6/c1-33(2,19-5-9-21(10-6-19)40-23-13-15-25-27(17-23)31(38)34(3)29(25)36)20-7-11-22(12-8-20)41-24-14-16-26-28(18-24)32(39)35(4)30(26)37/h5-17,24H,18H2,1-4H3.

What are the key properties of 2-methyl-5-[4-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?

2-methyl-5-[4-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 548.60 g/mol, XLogP of 5.03, 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-[2-[4-[(2-methyl-1,3-dioxo-4,5-dihydroisoindol-5-yl)oxy]phenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 145108256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).