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

C28H36N2O7 — CID 6120956

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

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6120956) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6120956
• Molecular Formula: C28H36N2O7
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.25
• IUPAC Name: (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cc(OC)c(OC)c(OC)c2)c1
• InChI: InChI=1S/C28H36N2O7/c1-7-14-37-20-11-8-10-18(15-20)25(31)23-24(30(28(33)26(23)32)13-9-12-29(2)3)19-16-21(34-4)27(36-6)22(17-19)35-5/h8,10-11,15-17,24,31H,7,9,12-14H2,1-6H3/b25-23+
• InChIKey: ZDKSYLPKZJXXHO-WJTDDFOZSA-N
• XLogP: 3.87
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 6120956) is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2cc(OC)c(OC)c(OC)c2)c1.

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

The InChIKey is ZDKSYLPKZJXXHO-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-7-14-37-20-11-8-10-18(15-20)25(31)23-24(30(28(33)26(23)32)13-9-12-29(2)3)19-16-21(34-4)27(36-6)22(17-19)35-5/h8,10-11,15-17,24,31H,7,9,12-14H2,1-6H3/b25-23+.

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

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 512.60 g/mol, XLogP of 3.87, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6120956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).