5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C30H38N2O6 — CID 5191777

About 5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 5191777) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 5191777
• Molecular Formula: C30H38N2O6
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.27
• IUPAC Name: 5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1
• InChI: InChI=1S/C30H38N2O6/c1-3-5-19-38-25-10-6-22(7-11-25)27-26(28(33)23-8-12-24(13-9-23)37-18-4-2)29(34)30(35)32(27)15-14-31-16-20-36-21-17-31/h6-13,27,33H,3-5,14-21H2,1-2H3
• InChIKey: LWZPXPCISRKDLZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	4.41
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': 'Aliphatic_long_chain', '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 5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 5191777) is 5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1.

What is the InChIKey of 5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is LWZPXPCISRKDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-3-5-19-38-25-10-6-22(7-11-25)27-26(28(33)23-8-12-24(13-9-23)37-18-4-2)29(34)30(35)32(27)15-14-31-16-20-36-21-17-31/h6-13,27,33H,3-5,14-21H2,1-2H3.

What are the key properties of 5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 522.64 g/mol, XLogP of 4.41, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5191777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).