5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione

C29H37BrN2O6 — CID 5118200

About 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione (PubChem CID 5118200) has the molecular formula C29H37BrN2O6 and a molecular weight of 589.53 g/mol. Its IUPAC name is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
• PubChem CID: 5118200
• Molecular Formula: C29H37BrN2O6
• Molecular Weight: 589.53 g/mol
• Exact Mass: 588.18
• IUPAC Name: 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)C2c2cc(Br)c(O)c(OC)c2)c1
• InChI: InChI=1S/C29H37BrN2O6/c1-5-8-15-38-21-12-9-11-19(16-21)26(33)24-25(20-17-22(30)27(34)23(18-20)37-4)32(29(36)28(24)35)14-10-13-31(6-2)7-3/h9,11-12,16-18,25,33-34H,5-8,10,13-15H2,1-4H3
• InChIKey: DPFLMLGMMSKHMQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.53
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione (CID 5118200) is 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)C2c2cc(Br)c(O)c(OC)c2)c1.

What is the InChIKey of 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione?

The InChIKey is DPFLMLGMMSKHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrN2O6/c1-5-8-15-38-21-12-9-11-19(16-21)26(33)24-25(20-17-22(30)27(34)23(18-20)37-4)32(29(36)28(24)35)14-10-13-31(6-2)7-3/h9,11-12,16-18,25,33-34H,5-8,10,13-15H2,1-4H3.

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

5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione has a molecular weight of 589.53 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 5118200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).