(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione

C29H27Cl2NO6 — CID 108703766

About (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione (PubChem CID 108703766) has the molecular formula C29H27Cl2NO6 and a molecular weight of 556.44 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108703766
• Molecular Formula: C29H27Cl2NO6
• Molecular Weight: 556.44 g/mol
• Exact Mass: 555.12
• IUPAC Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2c2ccc(CC)cc2)ccc1OC
• InChI: InChI=1S/C29H27Cl2NO6/c1-5-16-7-10-19(11-8-16)32-25(17-9-12-22(36-3)23(13-17)38-6-2)24(27(34)29(32)35)26(33)20-14-18(30)15-21(31)28(20)37-4/h7-15,25,33H,5-6H2,1-4H3/b26-24+
• InChIKey: YXLJGAUWSRZZTJ-SHHOIMCASA-N
• XLogP: 6.60
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.44
LogP ≤ 5	6.60
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-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione (CID 108703766) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(Cl)cc(Cl)c3OC)C(=O)C(=O)N2c2ccc(CC)cc2)ccc1OC.

What is the InChIKey of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione?

The InChIKey is YXLJGAUWSRZZTJ-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27Cl2NO6/c1-5-16-7-10-19(11-8-16)32-25(17-9-12-22(36-3)23(13-17)38-6-2)24(27(34)29(32)35)26(33)20-14-18(30)15-21(31)28(20)37-4/h7-15,25,33H,5-6H2,1-4H3/b26-24+.

What are the key properties of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione has a molecular weight of 556.44 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108703766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).