(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C26H20BrNO6 — CID 108689367

About (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108689367) has the molecular formula C26H20BrNO6 and a molecular weight of 522.35 g/mol. Its IUPAC name is (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108689367
• Molecular Formula: C26H20BrNO6
• Molecular Weight: 522.35 g/mol
• Exact Mass: 521.05
• IUPAC Name: (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C26H20BrNO6/c1-32-19-9-5-16(6-10-19)23-22(24(29)17-3-7-18(27)8-4-17)25(30)26(31)28(23)13-15-2-11-20-21(12-15)34-14-33-20/h2-12,23,29H,13-14H2,1H3/b24-22+
• InChIKey: XKDIRPXMMKHXOR-ZNTNEXAZSA-N
• XLogP: 4.81
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.35
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108689367) is (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is XKDIRPXMMKHXOR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H20BrNO6/c1-32-19-9-5-16(6-10-19)23-22(24(29)17-3-7-18(27)8-4-17)25(30)26(31)28(23)13-15-2-11-20-21(12-15)34-14-33-20/h2-12,23,29H,13-14H2,1H3/b24-22+.

What are the key properties of (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 522.35 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108689367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).