4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

C29H29BrN2O5 — CID 4047669

About 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione

4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (PubChem CID 4047669) has the molecular formula C29H29BrN2O5 and a molecular weight of 565.46 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 4047669
• Molecular Formula: C29H29BrN2O5
• Molecular Weight: 565.46 g/mol
• Exact Mass: 564.13
• IUPAC Name: 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1ccc(CCN2C(=O)C(=O)C(=C(O)c3ccc(Br)cc3)C2c2ccc(N(C)C)cc2)cc1OC
• InChI: InChI=1S/C29H29BrN2O5/c1-31(2)22-12-8-19(9-13-22)26-25(27(33)20-6-10-21(30)11-7-20)28(34)29(35)32(26)16-15-18-5-14-23(36-3)24(17-18)37-4/h5-14,17,26,33H,15-16H2,1-4H3
• InChIKey: UUGNPUCIGTYVSE-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.46
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione (CID 4047669) is 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is COc1ccc(CCN2C(=O)C(=O)C(=C(O)c3ccc(Br)cc3)C2c2ccc(N(C)C)cc2)cc1OC.

What is the InChIKey of 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

The InChIKey is UUGNPUCIGTYVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN2O5/c1-31(2)22-12-8-19(9-13-22)26-25(27(33)20-6-10-21(30)11-7-20)28(34)29(35)32(26)16-15-18-5-14-23(36-3)24(17-18)37-4/h5-14,17,26,33H,15-16H2,1-4H3.

What are the key properties of 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione?

4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione has a molecular weight of 565.46 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4047669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).