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

C28H25Cl2NO6 — CID 108670958

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

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108670958) has the molecular formula C28H25Cl2NO6 and a molecular weight of 542.42 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108670958
• Molecular Formula: C28H25Cl2NO6
• Molecular Weight: 542.42 g/mol
• Exact Mass: 541.11
• IUPAC Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2ccc(OC(C)C)cc2)c1
• InChI: InChI=1S/C28H25Cl2NO6/c1-15(2)37-19-10-8-16(9-11-19)24-23(25(32)17-12-21(29)27(36-4)22(30)13-17)26(33)28(34)31(24)18-6-5-7-20(14-18)35-3/h5-15,24,32H,1-4H3/b25-23+
• InChIKey: INBBRAVFFGKVGA-WJTDDFOZSA-N
• XLogP: 6.42
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	6.42
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-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108670958) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3)C2c2ccc(OC(C)C)cc2)c1.

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

The InChIKey is INBBRAVFFGKVGA-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25Cl2NO6/c1-15(2)37-19-10-8-16(9-11-19)24-23(25(32)17-12-21(29)27(36-4)22(30)13-17)26(33)28(34)31(24)18-6-5-7-20(14-18)35-3/h5-15,24,32H,1-4H3/b25-23+.

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

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 542.42 g/mol, XLogP of 6.42, 7 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-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108670958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).