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

C27H34N2O4 — CID 108643797

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

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108643797) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108643797
• Molecular Formula: C27H34N2O4
• Molecular Weight: 450.58 g/mol
• Exact Mass: 450.25
• IUPAC Name: (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H34N2O4/c1-16(2)19-8-10-20(11-9-19)23-22(25(31)27(32)29(23)13-12-28(5)6)24(30)21-15-17(3)14-18(4)26(21)33-7/h8-11,14-16,23,30H,12-13H2,1-7H3/b24-22+
• InChIKey: SIVJKPXHTPQHAR-ZNTNEXAZSA-N
• XLogP: 4.42
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.58
LogP ≤ 5	4.42
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)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108643797) is (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1c(C)cc(C)cc1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)C1c1ccc(C(C)C)cc1.

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

The InChIKey is SIVJKPXHTPQHAR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-16(2)19-8-10-20(11-9-19)23-22(25(31)27(32)29(23)13-12-28(5)6)24(30)21-15-17(3)14-18(4)26(21)33-7/h8-11,14-16,23,30H,12-13H2,1-7H3/b24-22+.

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

(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 450.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108643797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).