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

C32H36N2O4 — CID 98346165

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

(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 98346165) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98346165
• Molecular Formula: C32H36N2O4
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.27
• IUPAC Name: (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C32H36N2O4/c1-5-33(6-2)18-19-34-29(25-12-10-22(3)11-13-25)28(31(36)32(34)37)30(35)26-14-16-27(17-15-26)38-21-24-9-7-8-23(4)20-24/h7-17,20,29,35H,5-6,18-19,21H2,1-4H3/b30-28+/t29-/m1/s1
• InChIKey: AXVQULRASRQVEB-WGGXKBPPSA-N
• XLogP: 5.65
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	5.65
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,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 98346165) is (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(C)cc1.

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

The InChIKey is AXVQULRASRQVEB-WGGXKBPPSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-5-33(6-2)18-19-34-29(25-12-10-22(3)11-13-25)28(31(36)32(34)37)30(35)26-14-16-27(17-15-26)38-21-24-9-7-8-23(4)20-24/h7-17,20,29,35H,5-6,18-19,21H2,1-4H3/b30-28+/t29-/m1/s1.

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

(4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 512.65 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98346165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).