(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

C32H35NO5 — CID 108671811

About (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108671811) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108671811
• Molecular Formula: C32H35NO5
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.25
• IUPAC Name: (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccc(OCC(C)C)cc2)c1
• InChI: InChI=1S/C32H35NO5/c1-20(2)18-37-26-14-12-23(13-15-26)29-28(30(34)24-9-7-11-27(17-24)38-19-21(3)4)31(35)32(36)33(29)25-10-6-8-22(5)16-25/h6-17,20-21,29,34H,18-19H2,1-5H3/b30-28+
• InChIKey: CXHVEJLATGAOQG-SJCQXOIGSA-N
• XLogP: 6.69
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	6.69
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)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108671811) is (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OCC(C)C)c3)C2c2ccc(OCC(C)C)cc2)c1.

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

The InChIKey is CXHVEJLATGAOQG-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H35NO5/c1-20(2)18-37-26-14-12-23(13-15-26)29-28(30(34)24-9-7-11-27(17-24)38-19-21(3)4)31(35)32(36)33(29)25-10-6-8-22(5)16-25/h6-17,20-21,29,34H,18-19H2,1-5H3/b30-28+.

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

(4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 513.63 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-(3-methylphenyl)-5-[4-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108671811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).