(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

C27H27N3O4 — CID 108581410

About (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108581410) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108581410
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccccn2)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C27H27N3O4/c1-17-8-13-22(34-4)21(15-17)25(31)23-24(18-9-11-20(12-10-18)29(2)3)30(27(33)26(23)32)16-19-7-5-6-14-28-19/h5-15,24,31H,16H2,1-4H3/b25-23+
• InChIKey: JYIOMZXPGRGQLZ-WJTDDFOZSA-N
• XLogP: 4.09
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione (CID 108581410) is (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccccn2)C1c1ccc(N(C)C)cc1.

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

The InChIKey is JYIOMZXPGRGQLZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-17-8-13-22(34-4)21(15-17)25(31)23-24(18-9-11-20(12-10-18)29(2)3)30(27(33)26(23)32)16-19-7-5-6-14-28-19/h5-15,24,31H,16H2,1-4H3/b25-23+.

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

(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 457.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108581410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).