5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C27H25BrN2O4 — CID 3349270

About 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3349270) has the molecular formula C27H25BrN2O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 3349270
• Molecular Formula: C27H25BrN2O4
• Molecular Weight: 521.41 g/mol
• Exact Mass: 520.10
• IUPAC Name: 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccncc3)C2c2cccc(Br)c2)c1
• InChI: InChI=1S/C27H25BrN2O4/c1-2-3-14-34-22-9-5-7-20(16-22)25(31)23-24(19-6-4-8-21(28)15-19)30(27(33)26(23)32)17-18-10-12-29-13-11-18/h4-13,15-16,24,31H,2-3,14,17H2,1H3
• InChIKey: DDHSHDPIUJJMOK-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 3349270) is 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3ccncc3)C2c2cccc(Br)c2)c1.

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

The InChIKey is DDHSHDPIUJJMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O4/c1-2-3-14-34-22-9-5-7-20(16-22)25(31)23-24(19-6-4-8-21(28)15-19)30(27(33)26(23)32)17-18-10-12-29-13-11-18/h4-13,15-16,24,31H,2-3,14,17H2,1H3.

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

5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 521.41 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3349270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).