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

C31H24N2O6+2 — CID 145178193

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

5-[4-[2-[4-(1,3-dioxoisoindol-2-ium-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindol-2-ium-1,3-dione (PubChem CID 145178193) has the molecular formula C31H24N2O6+2 and a molecular weight of 520.54 g/mol. Its IUPAC name is 5-[4-[2-[4-(1,3-dioxoisoindol-2-ium-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindol-2-ium-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[4-(1,3-dioxoisoindol-2-ium-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindol-2-ium-1,3-dione
• PubChem CID: 145178193
• Molecular Formula: C31H24N2O6+2
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.16
• IUPAC Name: 5-[4-[2-[4-(1,3-dioxoisoindol-2-ium-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindol-2-ium-1,3-dione
• SMILES: CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)[NH2+]C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)[NH2+]C3=O)cc1
• InChI: InChI=1S/C31H22N2O6/c1-31(2,17-3-7-19(8-4-17)38-21-11-13-23-25(15-21)29(36)32-27(23)34)18-5-9-20(10-6-18)39-22-12-14-24-26(16-22)30(37)33-28(24)35/h3-16H,1-2H3,(H,32,34,36)(H,33,35,37)/p+2
• InChIKey: SJDXMURNFNZJFA-UHFFFAOYSA-P
• XLogP: 3.31
• TPSA: 119.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
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-2-ium-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindol-2-ium-1,3-dione?

The IUPAC name of 5-[4-[2-[4-(1,3-dioxoisoindol-2-ium-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindol-2-ium-1,3-dione (CID 145178193) is 5-[4-[2-[4-(1,3-dioxoisoindol-2-ium-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindol-2-ium-1,3-dione.

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

The canonical SMILES for 5-[4-[2-[4-(1,3-dioxoisoindol-2-ium-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindol-2-ium-1,3-dione is CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)[NH2+]C3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)[NH2+]C3=O)cc1.

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

The InChIKey is SJDXMURNFNZJFA-UHFFFAOYSA-P. The full InChI is InChI=1S/C31H22N2O6/c1-31(2,17-3-7-19(8-4-17)38-21-11-13-23-25(15-21)29(36)32-27(23)34)18-5-9-20(10-6-18)39-22-12-14-24-26(16-22)30(37)33-28(24)35/h3-16H,1-2H3,(H,32,34,36)(H,33,35,37)/p+2.

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

5-[4-[2-[4-(1,3-dioxoisoindol-2-ium-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindol-2-ium-1,3-dione has a molecular weight of 520.54 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-(1,3-dioxoisoindol-2-ium-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindol-2-ium-1,3-dione is sourced from PubChem (CID 145178193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).