(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C29H35BrN2O6 — CID 6297806

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 6297806) has the molecular formula C29H35BrN2O6 and a molecular weight of 587.51 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 6297806
• Molecular Formula: C29H35BrN2O6
• Molecular Weight: 587.51 g/mol
• Exact Mass: 586.17
• IUPAC Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C
• InChI: InChI=1S/C29H35BrN2O6/c1-19(2)10-15-38-23-9-6-21(18-24(23)36-3)26-25(27(33)20-4-7-22(30)8-5-20)28(34)29(35)32(26)12-11-31-13-16-37-17-14-31/h4-9,18-19,26,33H,10-17H2,1-3H3/b27-25+
• InChIKey: YDCNGDWGRLTDAJ-IMVLJIQESA-N
• XLogP: 4.64
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	4.64
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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 6297806) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C.

What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is YDCNGDWGRLTDAJ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H35BrN2O6/c1-19(2)10-15-38-23-9-6-21(18-24(23)36-3)26-25(27(33)20-4-7-22(30)8-5-20)28(34)29(35)32(26)12-11-31-13-16-37-17-14-31/h4-9,18-19,26,33H,10-17H2,1-3H3/b27-25+.

What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 587.51 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6297806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).