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

C28H28ClNO5S — CID 108687080

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

(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108687080) has the molecular formula C28H28ClNO5S and a molecular weight of 526.05 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108687080
• Molecular Formula: C28H28ClNO5S
• Molecular Weight: 526.05 g/mol
• Exact Mass: 525.14
• IUPAC Name: (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)c(Cl)c3)C2c2sccc2C)cc1C(C)C
• InChI: InChI=1S/C28H28ClNO5S/c1-6-35-21-9-7-17(13-19(21)15(2)3)25(31)23-24(27-16(4)11-12-36-27)30(28(33)26(23)32)18-8-10-22(34-5)20(29)14-18/h7-15,24,31H,6H2,1-5H3/b25-23-
• InChIKey: LRFIRMNLISKOGC-BZZOAKBMSA-N
• XLogP: 6.87
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.05
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
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)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108687080) is (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(OC)c(Cl)c3)C2c2sccc2C)cc1C(C)C.

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

The InChIKey is LRFIRMNLISKOGC-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H28ClNO5S/c1-6-35-21-9-7-17(13-19(21)15(2)3)25(31)23-24(27-16(4)11-12-36-27)30(28(33)26(23)32)18-8-10-22(34-5)20(29)14-18/h7-15,24,31H,6H2,1-5H3/b25-23-.

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

(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 526.05 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108687080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).