(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C30H38N2O7 — CID 98348560

About (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 98348560) has the molecular formula C30H38N2O7 and a molecular weight of 538.64 g/mol. Its IUPAC name is (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 98348560
• Molecular Formula: C30H38N2O7
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.27
• IUPAC Name: (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O
• InChI: InChI=1S/C30H38N2O7/c1-5-38-25-17-21(6-9-24(25)33)27-26(28(34)23-8-7-22(16-20(23)4)39-18-19(2)3)29(35)30(36)32(27)11-10-31-12-14-37-15-13-31/h6-9,16-17,19,27,33-34H,5,10-15,18H2,1-4H3/b28-26+/t27-/m1/s1
• InChIKey: VPYVUQNBHQRBBD-UUALVTFQSA-N
• XLogP: 3.89
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 98348560) is (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O.

What is the InChIKey of (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is VPYVUQNBHQRBBD-UUALVTFQSA-N. The full InChI is InChI=1S/C30H38N2O7/c1-5-38-25-17-21(6-9-24(25)33)27-26(28(34)23-8-7-22(16-20(23)4)39-18-19(2)3)29(35)30(36)32(27)11-10-31-12-14-37-15-13-31/h6-9,16-17,19,27,33-34H,5,10-15,18H2,1-4H3/b28-26+/t27-/m1/s1.

What are the key properties of (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 538.64 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[2-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98348560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).