2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione

C44H46N2O9 — CID 146566898

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione (PubChem CID 146566898) has the molecular formula C44H46N2O9 and a molecular weight of 746.86 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione
• PubChem CID: 146566898
• Molecular Formula: C44H46N2O9
• Molecular Weight: 746.86 g/mol
• Exact Mass: 746.32
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCCOCCCOCCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccccc1
• InChI: InChI=1S/C44H46N2O9/c1-2-36(30-9-4-3-5-10-30)41(31-11-15-33(47)16-12-31)32-13-17-34(18-14-32)54-27-7-25-52-23-6-24-53-26-8-28-55-35-19-20-37-38(29-35)44(51)46(43(37)50)39-21-22-40(48)45-42(39)49/h3-5,9-20,29,39,47H,2,6-8,21-28H2,1H3,(H,45,48,49)
• InChIKey: DCTILRBRHYJJGR-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.86
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione (CID 146566898) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione is CCC(=C(c1ccc(O)cc1)c1ccc(OCCCOCCCOCCCOc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)c1ccccc1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione?

The InChIKey is DCTILRBRHYJJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N2O9/c1-2-36(30-9-4-3-5-10-30)41(31-11-15-33(47)16-12-31)32-13-17-34(18-14-32)54-27-7-25-52-23-6-24-53-26-8-28-55-35-19-20-37-38(29-35)44(51)46(43(37)50)39-21-22-40(48)45-42(39)49/h3-5,9-20,29,39,47H,2,6-8,21-28H2,1H3,(H,45,48,49).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione has a molecular weight of 746.86 g/mol, XLogP of 6.82, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[3-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]propoxy]propoxy]propoxy]isoindole-1,3-dione is sourced from PubChem (CID 146566898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).