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

C27H33NO7 — CID 108696963

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

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108696963) has the molecular formula C27H33NO7 and a molecular weight of 483.56 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108696963
• Molecular Formula: C27H33NO7
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.23
• IUPAC Name: (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccc(OC)c(OCC(C)C)c1
• InChI: InChI=1S/C27H33NO7/c1-16(2)15-35-22-14-18(8-10-21(22)34-6)24-23(26(30)27(31)28(24)11-12-32-4)25(29)19-13-17(3)7-9-20(19)33-5/h7-10,13-14,16,24,29H,11-12,15H2,1-6H3/b25-23+
• InChIKey: JZDPSJWTPYNLOO-WJTDDFOZSA-N
• XLogP: 4.12
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	4.12
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-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione (CID 108696963) is (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2OC)C1c1ccc(OC)c(OCC(C)C)c1.

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

The InChIKey is JZDPSJWTPYNLOO-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H33NO7/c1-16(2)15-35-22-14-18(8-10-21(22)34-6)24-23(26(30)27(31)28(24)11-12-32-4)25(29)19-13-17(3)7-9-20(19)33-5/h7-10,13-14,16,24,29H,11-12,15H2,1-6H3/b25-23+.

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

(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 483.56 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-methoxy-3-(2-methylpropoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108696963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).