5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

C24H27BrN2O7 — CID 3506809

About 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 3506809) has the molecular formula C24H27BrN2O7 and a molecular weight of 535.39 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
• PubChem CID: 3506809
• Molecular Formula: C24H27BrN2O7
• Molecular Weight: 535.39 g/mol
• Exact Mass: 534.10
• IUPAC Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cc(Br)c(O)c(OC)c2)cc1OC
• InChI: InChI=1S/C24H27BrN2O7/c1-26(2)8-9-27-20(14-10-15(25)22(29)18(12-14)34-5)19(23(30)24(27)31)21(28)13-6-7-16(32-3)17(11-13)33-4/h6-7,10-12,20,28-29H,8-9H2,1-5H3
• InChIKey: HDDIUOXLXHGPJO-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	3.16
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 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (CID 3506809) is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2cc(Br)c(O)c(OC)c2)cc1OC.

What is the InChIKey of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?

The InChIKey is HDDIUOXLXHGPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O7/c1-26(2)8-9-27-20(14-10-15(25)22(29)18(12-14)34-5)19(23(30)24(27)31)21(28)13-6-7-16(32-3)17(11-13)33-4/h6-7,10-12,20,28-29H,8-9H2,1-5H3.

What are the key properties of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 535.39 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 3506809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).