1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione

C116H180B2BrN3O37 — CID 161301500

About 1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione

1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione (PubChem CID 161301500) has the molecular formula C116H180B2BrN3O37 and a molecular weight of 2310.23 g/mol. Its IUPAC name is 1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione
• PubChem CID: 161301500
• Molecular Formula: C116H180B2BrN3O37
• Molecular Weight: 2310.23 g/mol
• Exact Mass: 2308.17
• IUPAC Name: 1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione
• SMILES: CC1(C)OB(c2ccc(OCCCCCC(=O)CCOCCOCCCC(=O)CCN3C(=O)C=CC3=O)cc2)OC1(C)C.CCCC(=O)CCN1C(=O)C=CC1=O.CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.O=C(CCCCCOc1ccc(Br)cc1)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C38H58BrNO13.C36H63BO12.C32H46BNO9.C10H13NO3/c39-33-7-9-36(10-8-33)53-17-3-1-2-5-35(42)14-18-46-20-22-48-24-26-50-28-30-52-32-31-51-29-27-49-25-23-47-21-19-45-16-4-6-34(41)13-15-40-37(43)11-12-38(40)44;1-6-39-18-19-41-22-23-43-26-27-45-30-31-46-29-28-44-25-24-42-21-20-40-17-15-33(38)10-8-7-9-16-47-34-13-11-32(12-14-34)37-48-35(2,3)36(4,5)49-37;1-31(2)32(3,4)43-33(42-31)25-11-13-28(14-12-25)41-21-7-5-6-9-27(36)18-22-40-24-23-39-20-8-10-26(35)17-19-34-29(37)15-16-30(34)38;1-2-3-8(12)6-7-11-9(13)4-5-10(11)14/h7-12H,1-6,13-32H2;11-14H,6-10,15-31H2,1-5H3;11-16H,5-10,17-24H2,1-4H3;4-5H,2-3,6-7H2,1H3
• InChIKey: VHRIPQOGGXEGGC-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 445.31 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 97
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2310.23
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione?

The IUPAC name of 1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione (CID 161301500) is 1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione is CC1(C)OB(c2ccc(OCCCCCC(=O)CCOCCOCCCC(=O)CCN3C(=O)C=CC3=O)cc2)OC1(C)C.CCCC(=O)CCN1C(=O)C=CC1=O.CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCCCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.O=C(CCCCCOc1ccc(Br)cc1)CCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of 1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione?

The InChIKey is VHRIPQOGGXEGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58BrNO13.C36H63BO12.C32H46BNO9.C10H13NO3/c39-33-7-9-36(10-8-33)53-17-3-1-2-5-35(42)14-18-46-20-22-48-24-26-50-28-30-52-32-31-51-29-27-49-25-23-47-21-19-45-16-4-6-34(41)13-15-40-37(43)11-12-38(40)44;1-6-39-18-19-41-22-23-43-26-27-45-30-31-46-29-28-44-25-24-42-21-20-40-17-15-33(38)10-8-7-9-16-47-34-13-11-32(12-14-34)37-48-35(2,3)36(4,5)49-37;1-31(2)32(3,4)43-33(42-31)25-11-13-28(14-12-25)41-21-7-5-6-9-27(36)18-22-40-24-23-39-20-8-10-26(35)17-19-34-29(37)15-16-30(34)38;1-2-3-8(12)6-7-11-9(13)4-5-10(11)14/h7-12H,1-6,13-32H2;11-14H,6-10,15-31H2,1-5H3;11-16H,5-10,17-24H2,1-4H3;4-5H,2-3,6-7H2,1H3.

What are the key properties of 1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione?

1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione has a molecular weight of 2310.23 g/mol, XLogP of 12.43, 97 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[2-[2-[2-[2-[2-[2-[8-(4-bromophenoxy)-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxohexyl]pyrrole-2,5-dione;1-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one;1-(3-oxohexyl)pyrrole-2,5-dione;1-[3-oxo-6-[2-[3-oxo-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octoxy]ethoxy]hexyl]pyrrole-2,5-dione is sourced from PubChem (CID 161301500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).