(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C30H32N2O7 — CID 108702462

About (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702462) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108702462
• Molecular Formula: C30H32N2O7
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2cc(OC)c(OC)c(OC)c2)cc1C
• InChI: InChI=1S/C30H32N2O7/c1-6-13-39-22-11-10-19(14-18(22)2)27(33)25-26(20-15-23(36-3)29(38-5)24(16-20)37-4)32(30(35)28(25)34)17-21-9-7-8-12-31-21/h7-12,14-16,26,33H,6,13,17H2,1-5H3/b27-25+
• InChIKey: ZEZWMAYYUKAGSU-IMVLJIQESA-N
• XLogP: 4.83
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	4.83
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)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108702462) is (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccccn3)C2c2cc(OC)c(OC)c(OC)c2)cc1C.

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

The InChIKey is ZEZWMAYYUKAGSU-IMVLJIQESA-N. The full InChI is InChI=1S/C30H32N2O7/c1-6-13-39-22-11-10-19(14-18(22)2)27(33)25-26(20-15-23(36-3)29(38-5)24(16-20)37-4)32(30(35)28(25)34)17-21-9-7-8-12-31-21/h7-12,14-16,26,33H,6,13,17H2,1-5H3/b27-25+.

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

(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 532.59 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).