(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C31H41BrN2O3 — CID 17038361

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 17038361) has the molecular formula C31H41BrN2O3 and a molecular weight of 569.58 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 17038361
• Molecular Formula: C31H41BrN2O3
• Molecular Weight: 569.58 g/mol
• Exact Mass: 568.23
• IUPAC Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C31H41BrN2O3/c1-5-7-18-33(19-8-6-2)20-9-21-34-28(24-12-10-23(11-13-24)22(3)4)27(30(36)31(34)37)29(35)25-14-16-26(32)17-15-25/h10-17,22,28,35H,5-9,18-21H2,1-4H3/b29-27-
• InChIKey: MJPYGSWYUXQDQK-OHYPFYFLSA-N
• XLogP: 7.29
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 17038361) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1ccc(C(C)C)cc1.

What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is MJPYGSWYUXQDQK-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H41BrN2O3/c1-5-7-18-33(19-8-6-2)20-9-21-34-28(24-12-10-23(11-13-24)22(3)4)27(30(36)31(34)37)29(35)25-14-16-26(32)17-15-25/h10-17,22,28,35H,5-9,18-21H2,1-4H3/b29-27-.

What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 569.58 g/mol, XLogP of 7.29, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 17038361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).