2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione

C28H24N2O8 — CID 1102637

About 2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione

2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione (PubChem CID 1102637) has the molecular formula C28H24N2O8 and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
• PubChem CID: 1102637
• Molecular Formula: C28H24N2O8
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1C[C@H](O)COc1ccc(OC[C@H](O)CN2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C28H24N2O8/c31-17(13-29-25(33)21-5-1-2-6-22(21)26(29)34)15-37-19-9-11-20(12-10-19)38-16-18(32)14-30-27(35)23-7-3-4-8-24(23)28(30)36/h1-12,17-18,31-32H,13-16H2/t17-,18+
• InChIKey: BQAAKMXRAKNJDO-HDICACEKSA-N
• XLogP: 1.76
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
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 2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione?

The IUPAC name of 2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione (CID 1102637) is 2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H](O)COc1ccc(OC[C@H](O)CN2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of 2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione?

The InChIKey is BQAAKMXRAKNJDO-HDICACEKSA-N. The full InChI is InChI=1S/C28H24N2O8/c31-17(13-29-25(33)21-5-1-2-6-22(21)26(29)34)15-37-19-9-11-20(12-10-19)38-16-18(32)14-30-27(35)23-7-3-4-8-24(23)28(30)36/h1-12,17-18,31-32H,13-16H2/t17-,18+.

What are the key properties of 2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione?

2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 516.51 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 1102637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).