(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione

C30H30ClNO6 — CID 108699831

About (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108699831) has the molecular formula C30H30ClNO6 and a molecular weight of 536.02 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108699831
• Molecular Formula: C30H30ClNO6
• Molecular Weight: 536.02 g/mol
• Exact Mass: 535.18
• IUPAC Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(OC(C)C)cc3)C2c2cccc(OC)c2)c1
• InChI: InChI=1S/C30H30ClNO6/c1-5-37-23-13-14-25(31)24(16-23)28(33)26-27(20-7-6-8-22(15-20)36-4)32(30(35)29(26)34)17-19-9-11-21(12-10-19)38-18(2)3/h6-16,18,27,33H,5,17H2,1-4H3/b28-26+
• InChIKey: AXDDZLUHXCWPHC-BYCLXTJYSA-N
• XLogP: 6.16
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.02
LogP ≤ 5	6.16
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 (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108699831) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(OC(C)C)cc3)C2c2cccc(OC)c2)c1.

What is the InChIKey of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is AXDDZLUHXCWPHC-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H30ClNO6/c1-5-37-23-13-14-25(31)24(16-23)28(33)26-27(20-7-6-8-22(15-20)36-4)32(30(35)29(26)34)17-19-9-11-21(12-10-19)38-18(2)3/h6-16,18,27,33H,5,17H2,1-4H3/b28-26+.

What are the key properties of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione?

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 536.02 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108699831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).