2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione

C44H53BrN4O14 — CID 167561635

About 2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione

2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione (PubChem CID 167561635) has the molecular formula C44H53BrN4O14 and a molecular weight of 941.83 g/mol. Its IUPAC name is 2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione
• PubChem CID: 167561635
• Molecular Formula: C44H53BrN4O14
• Molecular Weight: 941.83 g/mol
• Exact Mass: 940.27
• IUPAC Name: 2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione
• SMILES: BrCCCCOC1CCCCO1.O=C1CCC(N2C(=O)c3cccc(O)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(OCCCCOC4CCCCO4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C22H26N2O7.C13H10N2O5.C9H17BrO2/c25-17-10-9-15(20(26)23-17)24-21(27)14-6-5-7-16(19(14)22(24)28)29-11-3-4-13-31-18-8-1-2-12-30-18;16-8-3-1-2-6-10(8)13(20)15(12(6)19)7-4-5-9(17)14-11(7)18;10-6-2-4-8-12-9-5-1-3-7-11-9/h5-7,15,18H,1-4,8-13H2,(H,23,25,26);1-3,7,16H,4-5H2,(H,14,17,18);9H,1-8H2
• InChIKey: DSSNDPFRBHJJTE-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 233.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.83
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione?

The IUPAC name of 2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione (CID 167561635) is 2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione is BrCCCCOC1CCCCO1.O=C1CCC(N2C(=O)c3cccc(O)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(OCCCCOC4CCCCO4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione?

The InChIKey is DSSNDPFRBHJJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7.C13H10N2O5.C9H17BrO2/c25-17-10-9-15(20(26)23-17)24-21(27)14-6-5-7-16(19(14)22(24)28)29-11-3-4-13-31-18-8-1-2-12-30-18;16-8-3-1-2-6-10(8)13(20)15(12(6)19)7-4-5-9(17)14-11(7)18;10-6-2-4-8-12-9-5-1-3-7-11-9/h5-7,15,18H,1-4,8-13H2,(H,23,25,26);1-3,7,16H,4-5H2,(H,14,17,18);9H,1-8H2.

What are the key properties of 2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione?

2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione has a molecular weight of 941.83 g/mol, XLogP of 4.29, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromobutoxy)oxane;2-(2,6-dioxopiperidin-3-yl)-4-hydroxyisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[4-(oxan-2-yloxy)butoxy]isoindole-1,3-dione is sourced from PubChem (CID 167561635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).