(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C27H27NO5S — CID 108661864

About (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108661864) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108661864
• Molecular Formula: C27H27NO5S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.16
• IUPAC Name: (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2sccc2C)cc1C(C)C
• InChI: InChI=1S/C27H27NO5S/c1-5-33-21-11-10-17(14-18(21)15(2)3)24(30)22-23(26-16(4)12-13-34-26)28(27(32)25(22)31)19-8-6-7-9-20(19)29/h6-15,23,29-30H,5H2,1-4H3/b24-22-
• InChIKey: VJMOUUFCHYEAKI-GYHWCHFESA-N
• XLogP: 5.91
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108661864) is (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3O)C2c2sccc2C)cc1C(C)C.

What is the InChIKey of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The InChIKey is VJMOUUFCHYEAKI-GYHWCHFESA-N. The full InChI is InChI=1S/C27H27NO5S/c1-5-33-21-11-10-17(14-18(21)15(2)3)24(30)22-23(26-16(4)12-13-34-26)28(27(32)25(22)31)19-8-6-7-9-20(19)29/h6-15,23,29-30H,5H2,1-4H3/b24-22-.

What are the key properties of (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

(4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 477.58 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108661864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).