(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C32H36N2O4 — CID 98382125

About (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 98382125) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98382125
• Molecular Formula: C32H36N2O4
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.27
• IUPAC Name: (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc(C(C)C)cc3)cc2)c1
• InChI: InChI=1S/C32H36N2O4/c1-21(2)24-9-11-25(12-10-24)29-28(31(36)32(37)34(29)18-17-33(4)5)30(35)26-13-15-27(16-14-26)38-20-23-8-6-7-22(3)19-23/h6-16,19,21,29,35H,17-18,20H2,1-5H3/b30-28+/t29-/m0/s1
• InChIKey: TVJVWIZUIMBIGY-MIOXIQPJSA-N
• XLogP: 5.68
• TPSA: 70.08 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	512.65
LogP ≤ 5	5.68
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,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 98382125) is (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccc(C(C)C)cc3)cc2)c1.

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

The InChIKey is TVJVWIZUIMBIGY-MIOXIQPJSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-21(2)24-9-11-25(12-10-24)29-28(31(36)32(37)34(29)18-17-33(4)5)30(35)26-13-15-27(16-14-26)38-20-23-8-6-7-22(3)19-23/h6-16,19,21,29,35H,17-18,20H2,1-5H3/b30-28+/t29-/m0/s1.

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

(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 512.65 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98382125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).