(4E,5R)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C32H34N2O6 — CID 98320024

About (4E,5R)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98320024) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 98320024
• Molecular Formula: C32H34N2O6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.24
• IUPAC Name: (4E,5R)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C32H34N2O6/c1-22-5-2-3-6-25(22)21-40-27-13-9-24(10-14-27)30(36)28-29(23-7-11-26(35)12-8-23)34(32(38)31(28)37)16-4-15-33-17-19-39-20-18-33/h2-3,5-14,29,35-36H,4,15-21H2,1H3/b30-28+/t29-/m1/s1
• InChIKey: STMRMQOXQBJWIA-WGGXKBPPSA-N
• XLogP: 4.42
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
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,5R)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 98320024) is (4E,5R)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1.

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

The InChIKey is STMRMQOXQBJWIA-WGGXKBPPSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-22-5-2-3-6-25(22)21-40-27-13-9-24(10-14-27)30(36)28-29(23-7-11-26(35)12-8-23)34(32(38)31(28)37)16-4-15-33-17-19-39-20-18-33/h2-3,5-14,29,35-36H,4,15-21H2,1H3/b30-28+/t29-/m1/s1.

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

(4E,5R)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 542.63 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98320024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).