(4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C28H29N3O3 — CID 108710596

About (4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

(4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108710596) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108710596
• Molecular Formula: C28H29N3O3
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.22
• IUPAC Name: (4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2cccc(C)c2C)cc1
• InChI: InChI=1S/C28H29N3O3/c1-5-30(6-2)22-12-10-20(11-13-22)25-24(26(32)21-14-16-29-17-15-21)27(33)28(34)31(25)23-9-7-8-18(3)19(23)4/h7-17,25,32H,5-6H2,1-4H3/b26-24+
• InChIKey: PXUSCDKRWMCAKB-SHHOIMCASA-N
• XLogP: 5.17
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.17
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)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 108710596) is (4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2c2cccc(C)c2C)cc1.

What is the InChIKey of (4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is PXUSCDKRWMCAKB-SHHOIMCASA-N. The full InChI is InChI=1S/C28H29N3O3/c1-5-30(6-2)22-12-10-20(11-13-22)25-24(26(32)21-14-16-29-17-15-21)27(33)28(34)31(25)23-9-7-8-18(3)19(23)4/h7-17,25,32H,5-6H2,1-4H3/b26-24+.

What are the key properties of (4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 455.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-[4-(diethylamino)phenyl]-1-(2,3-dimethylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108710596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).