2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

C40H28N2O5 — CID 58078324

About 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione

2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (PubChem CID 58078324) has the molecular formula C40H28N2O5 and a molecular weight of 616.67 g/mol. Its IUPAC name is 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
• PubChem CID: 58078324
• Molecular Formula: C40H28N2O5
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.20
• IUPAC Name: 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
• SMILES: CC(C)(C)c1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)c2)C3=O)cc1
• InChI: InChI=1S/C40H28N2O5/c1-40(2,3)27-15-17-30(18-16-27)47-31-19-21-33-35(24-31)39(46)42(37(33)44)29-11-7-10-28(23-29)41-36(43)32-20-14-26(22-34(32)38(41)45)13-12-25-8-5-4-6-9-25/h4-11,14-24H,1-3H3
• InChIKey: DPNLOEYOHJJOQV-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione (CID 58078324) is 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione.

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

The canonical SMILES for 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is CC(C)(C)c1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc(N4C(=O)c5ccc(C#Cc6ccccc6)cc5C4=O)c2)C3=O)cc1.

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

The InChIKey is DPNLOEYOHJJOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O5/c1-40(2,3)27-15-17-30(18-16-27)47-31-19-21-33-35(24-31)39(46)42(37(33)44)29-11-7-10-28(23-29)41-36(43)32-20-14-26(22-34(32)38(41)45)13-12-25-8-5-4-6-9-25/h4-11,14-24H,1-3H3.

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

2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione has a molecular weight of 616.67 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(4-tert-butylphenoxy)-1,3-dioxoisoindol-2-yl]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione is sourced from PubChem (CID 58078324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).