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

C32H33Cl2NO6 — CID 108720494

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

(4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108720494) has the molecular formula C32H33Cl2NO6 and a molecular weight of 598.52 g/mol. Its IUPAC name is (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108720494
• Molecular Formula: C32H33Cl2NO6
• Molecular Weight: 598.52 g/mol
• Exact Mass: 597.17
• IUPAC Name: (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccc(OC(C)C)cc2)c(OC)c1Cl
• InChI: InChI=1S/C32H33Cl2NO6/c1-17(2)41-21-14-8-18(9-15-21)26-24(27(36)22-16-23(33)30(40-7)25(34)29(22)39-6)28(37)31(38)35(26)20-12-10-19(11-13-20)32(3,4)5/h8-17,26,36H,1-7H3/b27-24+
• InChIKey: GELZPZAJTVXHJB-SOYKGTTHSA-N
• XLogP: 7.72
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.52
LogP ≤ 5	7.72
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)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108720494) is (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(C)(C)C)cc3)C2c2ccc(OC(C)C)cc2)c(OC)c1Cl.

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

The InChIKey is GELZPZAJTVXHJB-SOYKGTTHSA-N. The full InChI is InChI=1S/C32H33Cl2NO6/c1-17(2)41-21-14-8-18(9-15-21)26-24(27(36)22-16-23(33)30(40-7)25(34)29(22)39-6)28(37)31(38)35(26)20-12-10-19(11-13-20)32(3,4)5/h8-17,26,36H,1-7H3/b27-24+.

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

(4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 598.52 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-tert-butylphenyl)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108720494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).