(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione

C31H33NO7 — CID 108704424

About (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108704424) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108704424
• Molecular Formula: C31H33NO7
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.23
• IUPAC Name: (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(OC)c(OCC)c2)cc1C
• InChI: InChI=1S/C31H33NO7/c1-6-16-39-23-14-13-21(17-19(23)3)29(33)27-28(20-12-15-25(37-5)26(18-20)38-7-2)32(31(35)30(27)34)22-10-8-9-11-24(22)36-4/h8-15,17-18,28,33H,6-7,16H2,1-5H3/b29-27-
• InChIKey: FXKAULVZXYDCAE-OHYPFYFLSA-N
• XLogP: 5.83
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108704424) is (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3OC)C2c2ccc(OC)c(OCC)c2)cc1C.

What is the InChIKey of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is FXKAULVZXYDCAE-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H33NO7/c1-6-16-39-23-14-13-21(17-19(23)3)29(33)27-28(20-12-15-25(37-5)26(18-20)38-7-2)32(31(35)30(27)34)22-10-8-9-11-24(22)36-4/h8-15,17-18,28,33H,6-7,16H2,1-5H3/b29-27-.

What are the key properties of (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 531.61 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108704424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).