(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C29H31NO6S — CID 108692121

About (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108692121) has the molecular formula C29H31NO6S and a molecular weight of 521.64 g/mol. Its IUPAC name is (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108692121
• Molecular Formula: C29H31NO6S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.19
• IUPAC Name: (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(OC)c(OC)c3)C2c2cccs2)cc1C(C)C
• InChI: InChI=1S/C29H31NO6S/c1-6-36-21-12-10-19(15-20(21)17(2)3)27(31)25-26(24-8-7-13-37-24)30(29(33)28(25)32)16-18-9-11-22(34-4)23(14-18)35-5/h7-15,17,26,31H,6,16H2,1-5H3/b27-25-
• InChIKey: GLSOOVWAIFCBFO-RFBIWTDZSA-N
• XLogP: 5.91
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	5.91
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)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108692121) is (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(OC)c(OC)c3)C2c2cccs2)cc1C(C)C.

What is the InChIKey of (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is GLSOOVWAIFCBFO-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H31NO6S/c1-6-36-21-12-10-19(15-20(21)17(2)3)27(31)25-26(24-8-7-13-37-24)30(29(33)28(25)32)16-18-9-11-22(34-4)23(14-18)35-5/h7-15,17,26,31H,6,16H2,1-5H3/b27-25-.

What are the key properties of (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 521.64 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108692121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).