(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

C30H29Cl2NO5 — CID 108717318

About (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108717318) has the molecular formula C30H29Cl2NO5 and a molecular weight of 554.47 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108717318
• Molecular Formula: C30H29Cl2NO5
• Molecular Weight: 554.47 g/mol
• Exact Mass: 553.14
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: COc1ccccc1CN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H29Cl2NO5/c1-30(2,3)20-12-10-17(11-13-20)25-24(26(34)19-14-21(31)28(38-5)22(32)15-19)27(35)29(36)33(25)16-18-8-6-7-9-23(18)37-4/h6-15,25,34H,16H2,1-5H3/b26-24+
• InChIKey: YOZNYZWQYHCCKD-SHHOIMCASA-N
• XLogP: 6.93
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108717318) is (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is COc1ccccc1CN1C(=O)C(=O)/C(=C(/O)c2cc(Cl)c(OC)c(Cl)c2)C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is YOZNYZWQYHCCKD-SHHOIMCASA-N. The full InChI is InChI=1S/C30H29Cl2NO5/c1-30(2,3)20-12-10-17(11-13-20)25-24(26(34)19-14-21(31)28(38-5)22(32)15-19)27(35)29(36)33(25)16-18-8-6-7-9-23(18)37-4/h6-15,25,34H,16H2,1-5H3/b26-24+.

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

(4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 554.47 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108717318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).