(4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

C31H33NO5 — CID 108682746

About (4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108682746) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108682746
• Molecular Formula: C31H33NO5
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.24
• IUPAC Name: (4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCCC)c3)C2c2ccc(CC)cc2)c1
• InChI: InChI=1S/C31H33NO5/c1-4-17-36-25-11-7-9-23(19-25)29(33)27-28(22-15-13-21(6-3)14-16-22)32(31(35)30(27)34)24-10-8-12-26(20-24)37-18-5-2/h7-16,19-20,28,33H,4-6,17-18H2,1-3H3/b29-27+
• InChIKey: DXXGMEZWDKKEGR-ORIPQNMZSA-N
• XLogP: 6.45
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 108682746) is (4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(OCCC)c3)C2c2ccc(CC)cc2)c1.

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

The InChIKey is DXXGMEZWDKKEGR-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H33NO5/c1-4-17-36-25-11-7-9-23(19-25)29(33)27-28(22-15-13-21(6-3)14-16-22)32(31(35)30(27)34)24-10-8-12-26(20-24)37-18-5-2/h7-16,19-20,28,33H,4-6,17-18H2,1-3H3/b29-27+.

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

(4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 499.61 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-ethylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108682746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).