(4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C23H22BrNO8 — CID 98327160

About (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 98327160) has the molecular formula C23H22BrNO8 and a molecular weight of 520.33 g/mol. Its IUPAC name is (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 98327160
• Molecular Formula: C23H22BrNO8
• Molecular Weight: 520.33 g/mol
• Exact Mass: 519.05
• IUPAC Name: (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1
• InChI: InChI=1S/C23H22BrNO8/c1-30-6-5-25-19(13-9-14(24)21(27)17(11-13)31-2)18(22(28)23(25)29)20(26)12-3-4-15-16(10-12)33-8-7-32-15/h3-4,9-11,19,26-27H,5-8H2,1-2H3/b20-18+/t19-/m0/s1
• InChIKey: SWSMBDKDXFMAEQ-WOOAAIBNSA-N
• XLogP: 3.00
• TPSA: 114.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.33
LogP ≤ 5	3.00
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 (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 98327160) is (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1.

What is the InChIKey of (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The InChIKey is SWSMBDKDXFMAEQ-WOOAAIBNSA-N. The full InChI is InChI=1S/C23H22BrNO8/c1-30-6-5-25-19(13-9-14(24)21(27)17(11-13)31-2)18(22(28)23(25)29)20(26)12-3-4-15-16(10-12)33-8-7-32-15/h3-4,9-11,19,26-27H,5-8H2,1-2H3/b20-18+/t19-/m0/s1.

What are the key properties of (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

(4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 520.33 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98327160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).