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

C24H27BrN2O6 — CID 6170689

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

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 6170689) has the molecular formula C24H27BrN2O6 and a molecular weight of 519.39 g/mol. Its IUPAC name is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 6170689
• Molecular Formula: C24H27BrN2O6
• Molecular Weight: 519.39 g/mol
• Exact Mass: 518.11
• IUPAC Name: (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cc(Br)c(O)c(OC)c2)c1
• InChI: InChI=1S/C24H27BrN2O6/c1-5-33-16-8-6-7-14(11-16)21(28)19-20(15-12-17(25)22(29)18(13-15)32-4)27(10-9-26(2)3)24(31)23(19)30/h6-8,11-13,20,28-29H,5,9-10H2,1-4H3/b21-19+
• InChIKey: KXKGXRCYMDTMDI-XUTLUUPISA-N
• XLogP: 3.55
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.39
LogP ≤ 5	3.55
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 6170689) is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cc(Br)c(O)c(OC)c2)c1.

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

The InChIKey is KXKGXRCYMDTMDI-XUTLUUPISA-N. The full InChI is InChI=1S/C24H27BrN2O6/c1-5-33-16-8-6-7-14(11-16)21(28)19-20(15-12-17(25)22(29)18(13-15)32-4)27(10-9-26(2)3)24(31)23(19)30/h6-8,11-13,20,28-29H,5,9-10H2,1-4H3/b21-19+.

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

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 519.39 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6170689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).