5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione

C40H32N2O4 — CID 166033731

About 5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione

5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 166033731) has the molecular formula C40H32N2O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 166033731
• Molecular Formula: C40H32N2O4
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.24
• IUPAC Name: 5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: CC(C)(c1ccccc1)c1cccc(C(C)(C)c2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)NC6=O)cc4C3=O)cc2)c1
• InChI: InChI=1S/C40H32N2O4/c1-39(2,26-9-6-5-7-10-26)28-11-8-12-29(23-28)40(3,4)27-15-17-30(18-16-27)42-37(45)32-20-14-25(22-34(32)38(42)46)24-13-19-31-33(21-24)36(44)41-35(31)43/h5-23H,1-4H3,(H,41,43,44)
• InChIKey: YJBOBRPCMBHFNG-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione (CID 166033731) is 5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione is CC(C)(c1ccccc1)c1cccc(C(C)(C)c2ccc(N3C(=O)c4ccc(-c5ccc6c(c5)C(=O)NC6=O)cc4C3=O)cc2)c1.

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

The InChIKey is YJBOBRPCMBHFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O4/c1-39(2,26-9-6-5-7-10-26)28-11-8-12-29(23-28)40(3,4)27-15-17-30(18-16-27)42-37(45)32-20-14-25(22-34(32)38(42)46)24-13-19-31-33(21-24)36(44)41-35(31)43/h5-23H,1-4H3,(H,41,43,44).

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

5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 604.71 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-dioxoisoindol-5-yl)-2-[4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 166033731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).