4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C26H31BrN2O7 — CID 73263898

About 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 73263898) has the molecular formula C26H31BrN2O7 and a molecular weight of 563.45 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 73263898
• Molecular Formula: C26H31BrN2O7
• Molecular Weight: 563.45 g/mol
• Exact Mass: 562.13
• IUPAC Name: 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2cc(Br)ccc2O)C1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C26H31BrN2O7/c1-6-28(7-2)10-11-29-22(15-12-19(34-3)25(36-5)20(13-15)35-4)21(24(32)26(29)33)23(31)17-14-16(27)8-9-18(17)30/h8-9,12-14,22,30-31H,6-7,10-11H2,1-5H3
• InChIKey: BOPKFQHAODKMFX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.45
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 73263898) is 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2cc(Br)ccc2O)C1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is BOPKFQHAODKMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN2O7/c1-6-28(7-2)10-11-29-22(15-12-19(34-3)25(36-5)20(13-15)35-4)21(24(32)26(29)33)23(31)17-14-16(27)8-9-18(17)30/h8-9,12-14,22,30-31H,6-7,10-11H2,1-5H3.

What are the key properties of 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 563.45 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-bromo-2-hydroxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 73263898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).