(4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C28H27BrN2O4 — CID 98317887

About (4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98317887) has the molecular formula C28H27BrN2O4 and a molecular weight of 535.44 g/mol. Its IUPAC name is (4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 98317887
• Molecular Formula: C28H27BrN2O4
• Molecular Weight: 535.44 g/mol
• Exact Mass: 534.12
• IUPAC Name: (4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1C
• InChI: InChI=1S/C28H27BrN2O4/c1-3-4-13-35-23-11-10-21(14-18(23)2)26(32)24-25(20-8-5-9-22(29)15-20)31(28(34)27(24)33)17-19-7-6-12-30-16-19/h5-12,14-16,25,32H,3-4,13,17H2,1-2H3/b26-24+/t25-/m0/s1
• InChIKey: TXWDFIFCPDTCAA-IUKMQXEJSA-N
• XLogP: 5.95
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	5.95
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 (4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98317887) is (4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Br)c2)cc1C.

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

The InChIKey is TXWDFIFCPDTCAA-IUKMQXEJSA-N. The full InChI is InChI=1S/C28H27BrN2O4/c1-3-4-13-35-23-11-10-21(14-18(23)2)26(32)24-25(20-8-5-9-22(29)15-20)31(28(34)27(24)33)17-19-7-6-12-30-16-19/h5-12,14-16,25,32H,3-4,13,17H2,1-2H3/b26-24+/t25-/m0/s1.

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

(4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 535.44 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3-bromophenyl)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98317887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).