5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione

C50H44N2O8 — CID 20679358

About 5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione

5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione (PubChem CID 20679358) has the molecular formula C50H44N2O8 and a molecular weight of 800.91 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione
• PubChem CID: 20679358
• Molecular Formula: C50H44N2O8
• Molecular Weight: 800.91 g/mol
• Exact Mass: 800.31
• IUPAC Name: 5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione
• SMILES: Cc1ccc(Oc2cc(C(C)(C)C)ccc2Oc2ccc(N3C(=O)c4ccc(Oc5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5C(C)(C)C)cc4C3=O)cc2)cc1
• InChI: InChI=1S/C50H44N2O8/c1-29-9-14-32(15-10-29)59-44-25-30(49(2,3)4)11-23-43(44)58-33-16-12-31(13-17-33)52-47(55)38-22-19-35(27-40(38)48(52)56)60-42-24-20-36(28-41(42)50(5,6)7)57-34-18-21-37-39(26-34)46(54)51(8)45(37)53/h9-28H,1-8H3
• InChIKey: XWDDFSWNAISMIO-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.91
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione?

The IUPAC name of 5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione (CID 20679358) is 5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione.

What is the SMILES notation for 5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione?

The canonical SMILES for 5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione is Cc1ccc(Oc2cc(C(C)(C)C)ccc2Oc2ccc(N3C(=O)c4ccc(Oc5ccc(Oc6ccc7c(c6)C(=O)N(C)C7=O)cc5C(C)(C)C)cc4C3=O)cc2)cc1.

What is the InChIKey of 5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione?

The InChIKey is XWDDFSWNAISMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N2O8/c1-29-9-14-32(15-10-29)59-44-25-30(49(2,3)4)11-23-43(44)58-33-16-12-31(13-17-33)52-47(55)38-22-19-35(27-40(38)48(52)56)60-42-24-20-36(28-41(42)50(5,6)7)57-34-18-21-37-39(26-34)46(54)51(8)45(37)53/h9-28H,1-8H3.

What are the key properties of 5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione?

5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione has a molecular weight of 800.91 g/mol, XLogP of 11.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20679358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).