(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione

C25H29IN2O4 — CID 6121045

About (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione (PubChem CID 6121045) has the molecular formula C25H29IN2O4 and a molecular weight of 548.42 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
• PubChem CID: 6121045
• Molecular Formula: C25H29IN2O4
• Molecular Weight: 548.42 g/mol
• Exact Mass: 548.12
• IUPAC Name: (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccc(I)cc2)c1
• InChI: InChI=1S/C25H29IN2O4/c1-4-15-32-20-8-5-7-18(16-20)23(29)21-22(17-9-11-19(26)12-10-17)28(25(31)24(21)30)14-6-13-27(2)3/h5,7-12,16,22,29H,4,6,13-15H2,1-3H3/b23-21+
• InChIKey: BNEDLEHYDURJMM-XTQSDGFTSA-N
• XLogP: 4.45
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.42
LogP ≤ 5	4.45
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione (CID 6121045) is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccc(I)cc2)c1.

What is the InChIKey of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione?

The InChIKey is BNEDLEHYDURJMM-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29IN2O4/c1-4-15-32-20-8-5-7-18(16-20)23(29)21-22(17-9-11-19(26)12-10-17)28(25(31)24(21)30)14-6-13-27(2)3/h5,7-12,16,22,29H,4,6,13-15H2,1-3H3/b23-21+.

What are the key properties of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione?

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione has a molecular weight of 548.42 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6121045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).