(4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C24H24BrNO7 — CID 98382292

About (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 98382292) has the molecular formula C24H24BrNO7 and a molecular weight of 518.36 g/mol. Its IUPAC name is (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 98382292
• Molecular Formula: C24H24BrNO7
• Molecular Weight: 518.36 g/mol
• Exact Mass: 517.07
• IUPAC Name: (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1
• InChI: InChI=1S/C24H24BrNO7/c1-12-8-14-9-13(4-5-17(14)33-12)21(27)19-20(26(6-7-31-2)24(30)23(19)29)15-10-16(25)22(28)18(11-15)32-3/h4-5,9-12,20,27-28H,6-8H2,1-3H3/b21-19+/t12-,20-/m1/s1
• InChIKey: QKOGREZJLPCIKY-XKACAACRSA-N
• XLogP: 3.55
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.36
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,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 98382292) is (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1.

What is the InChIKey of (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The InChIKey is QKOGREZJLPCIKY-XKACAACRSA-N. The full InChI is InChI=1S/C24H24BrNO7/c1-12-8-14-9-13(4-5-17(14)33-12)21(27)19-20(26(6-7-31-2)24(30)23(19)29)15-10-16(25)22(28)18(11-15)32-3/h4-5,9-12,20,27-28H,6-8H2,1-3H3/b21-19+/t12-,20-/m1/s1.

What are the key properties of (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

(4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 518.36 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98382292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).