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

C27H23BrN2O7 — CID 4126305

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

4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 4126305) has the molecular formula C27H23BrN2O7 and a molecular weight of 567.39 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 4126305
• Molecular Formula: C27H23BrN2O7
• Molecular Weight: 567.39 g/mol
• Exact Mass: 566.07
• IUPAC Name: 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(CCN2C(=O)C(=O)C(=C(O)c3ccc(Br)cc3)C2c2ccc([N+](=O)[O-])cc2)cc1OC
• InChI: InChI=1S/C27H23BrN2O7/c1-36-21-12-3-16(15-22(21)37-2)13-14-29-24(17-6-10-20(11-7-17)30(34)35)23(26(32)27(29)33)25(31)18-4-8-19(28)9-5-18/h3-12,15,24,31H,13-14H2,1-2H3
• InChIKey: LTLTVNKAKVSFMR-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.39
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 4126305) is 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

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

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

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

The InChIKey is LTLTVNKAKVSFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O7/c1-36-21-12-3-16(15-22(21)37-2)13-14-29-24(17-6-10-20(11-7-17)30(34)35)23(26(32)27(29)33)25(31)18-4-8-19(28)9-5-18/h3-12,15,24,31H,13-14H2,1-2H3.

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

4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 567.39 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4126305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).