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

C30H37BrN2O6 — CID 3489021

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

4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 3489021) has the molecular formula C30H37BrN2O6 and a molecular weight of 601.54 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 3489021
• Molecular Formula: C30H37BrN2O6
• Molecular Weight: 601.54 g/mol
• Exact Mass: 600.18
• IUPAC Name: 4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C
• InChI: InChI=1S/C30H37BrN2O6/c1-20(2)11-16-39-24-10-7-22(19-25(24)37-3)27-26(28(34)21-5-8-23(31)9-6-21)29(35)30(36)33(27)13-4-12-32-14-17-38-18-15-32/h5-10,19-20,27,34H,4,11-18H2,1-3H3
• InChIKey: IBLANIMDMLDTGM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.54
LogP ≤ 5	5.03
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 4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 3489021) is 4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1cc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1OCCC(C)C.

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

The InChIKey is IBLANIMDMLDTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrN2O6/c1-20(2)11-16-39-24-10-7-22(19-25(24)37-3)27-26(28(34)21-5-8-23(31)9-6-21)29(35)30(36)33(27)13-4-12-32-14-17-38-18-15-32/h5-10,19-20,27,34H,4,11-18H2,1-3H3.

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

4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 601.54 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-bromophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3489021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).