(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione

C29H28Cl2N2O6 — CID 108675615

About (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108675615) has the molecular formula C29H28Cl2N2O6 and a molecular weight of 571.46 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108675615
• Molecular Formula: C29H28Cl2N2O6
• Molecular Weight: 571.46 g/mol
• Exact Mass: 570.13
• IUPAC Name: (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C29H28Cl2N2O6/c1-6-39-19-9-7-8-16(14-19)24-22(25(34)20-15-21(30)28(38-5)23(31)27(20)37-4)26(35)29(36)33(24)18-12-10-17(11-13-18)32(2)3/h7-15,24,34H,6H2,1-5H3/b25-22+
• InChIKey: FYOZOKAQMSUJEQ-YYDJUVGSSA-N
• XLogP: 6.10
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione (CID 108675615) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2c2ccc(N(C)C)cc2)c1.

What is the InChIKey of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is FYOZOKAQMSUJEQ-YYDJUVGSSA-N. The full InChI is InChI=1S/C29H28Cl2N2O6/c1-6-39-19-9-7-8-16(14-19)24-22(25(34)20-15-21(30)28(38-5)23(31)27(20)37-4)26(35)29(36)33(24)18-12-10-17(11-13-18)32(2)3/h7-15,24,34H,6H2,1-5H3/b25-22+.

What are the key properties of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 571.46 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108675615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).