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

C40H32N2O6 — CID 166850578

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

5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-(2-propan-2-ylphenyl)isoindole-1,3-dione (PubChem CID 166850578) has the molecular formula C40H32N2O6 and a molecular weight of 636.70 g/mol. Its IUPAC name is 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-(2-propan-2-ylphenyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-(2-propan-2-ylphenyl)isoindole-1,3-dione
• PubChem CID: 166850578
• Molecular Formula: C40H32N2O6
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.23
• IUPAC Name: 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-(2-propan-2-ylphenyl)isoindole-1,3-dione
• SMILES: CC(C)c1ccccc1N1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)NC6=O)cc4)cc3)cc2C1=O
• InChI: InChI=1S/C40H32N2O6/c1-23(2)30-7-5-6-8-35(30)42-38(45)32-20-18-29(22-34(32)39(42)46)48-27-15-11-25(12-16-27)40(3,4)24-9-13-26(14-10-24)47-28-17-19-31-33(21-28)37(44)41-36(31)43/h5-23H,1-4H3,(H,41,43,44)
• InChIKey: STBGNFHWMUBCOU-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
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 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-(2-propan-2-ylphenyl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-(2-propan-2-ylphenyl)isoindole-1,3-dione (CID 166850578) is 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-(2-propan-2-ylphenyl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-(2-propan-2-ylphenyl)isoindole-1,3-dione is CC(C)c1ccccc1N1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)NC6=O)cc4)cc3)cc2C1=O.

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

The InChIKey is STBGNFHWMUBCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O6/c1-23(2)30-7-5-6-8-35(30)42-38(45)32-20-18-29(22-34(32)39(42)46)48-27-15-11-25(12-16-27)40(3,4)24-9-13-26(14-10-24)47-28-17-19-31-33(21-28)37(44)41-36(31)43/h5-23H,1-4H3,(H,41,43,44).

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

5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-(2-propan-2-ylphenyl)isoindole-1,3-dione has a molecular weight of 636.70 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]-2-(2-propan-2-ylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 166850578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).