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

C29H27Cl2NO7 — CID 108666929

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

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108666929) has the molecular formula C29H27Cl2NO7 and a molecular weight of 572.44 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108666929
• Molecular Formula: C29H27Cl2NO7
• Molecular Weight: 572.44 g/mol
• Exact Mass: 571.12
• IUPAC Name: (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2c2ccc(OC(C)C)cc2)c1
• InChI: InChI=1S/C29H27Cl2NO7/c1-15(2)39-18-11-9-17(10-12-18)32-24(16-7-6-8-19(13-16)36-3)22(26(34)29(32)35)25(33)20-14-21(30)28(38-5)23(31)27(20)37-4/h6-15,24,33H,1-5H3/b25-22+
• InChIKey: CONLTVVFVVLNTG-YYDJUVGSSA-N
• XLogP: 6.43
• TPSA: 94.53 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	572.44
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108666929) is (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3OC)C(=O)C(=O)N2c2ccc(OC(C)C)cc2)c1.

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

The InChIKey is CONLTVVFVVLNTG-YYDJUVGSSA-N. The full InChI is InChI=1S/C29H27Cl2NO7/c1-15(2)39-18-11-9-17(10-12-18)32-24(16-7-6-8-19(13-16)36-3)22(26(34)29(32)35)25(33)20-14-21(30)28(38-5)23(31)27(20)37-4/h6-15,24,33H,1-5H3/b25-22+.

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

(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 572.44 g/mol, XLogP of 6.43, 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]-5-(3-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108666929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).