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

C30H39BrN2O5 — CID 17038365

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(2,5-dimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 17038365) has the molecular formula C30H39BrN2O5 and a molecular weight of 587.56 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(2,5-dimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(2,5-dimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 17038365
• Molecular Formula: C30H39BrN2O5
• Molecular Weight: 587.56 g/mol
• Exact Mass: 586.20
• IUPAC Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(2,5-dimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1cc(OC)ccc1OC
• InChI: InChI=1S/C30H39BrN2O5/c1-5-7-16-32(17-8-6-2)18-9-19-33-27(24-20-23(37-3)14-15-25(24)38-4)26(29(35)30(33)36)28(34)21-10-12-22(31)13-11-21/h10-15,20,27,34H,5-9,16-19H2,1-4H3/b28-26-
• InChIKey: PHMMOTLGFORTJV-SGEDCAFJSA-N
• XLogP: 6.18
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.56
LogP ≤ 5	6.18
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 (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(2,5-dimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(2,5-dimethoxyphenyl)pyrrolidine-2,3-dione (CID 17038365) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(2,5-dimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(2,5-dimethoxyphenyl)pyrrolidine-2,3-dione is CCCCN(CCCC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)C1c1cc(OC)ccc1OC.

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

The InChIKey is PHMMOTLGFORTJV-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H39BrN2O5/c1-5-7-16-32(17-8-6-2)18-9-19-33-27(24-20-23(37-3)14-15-25(24)38-4)26(29(35)30(33)36)28(34)21-10-12-22(31)13-11-21/h10-15,20,27,34H,5-9,16-19H2,1-4H3/b28-26-.

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(2,5-dimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 587.56 g/mol, XLogP of 6.18, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dibutylamino)propyl]-5-(2,5-dimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 17038365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).