(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione

C35H41NO5 — CID 108718681

About (4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108718681) has the molecular formula C35H41NO5 and a molecular weight of 555.72 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108718681
• Molecular Formula: C35H41NO5
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.30
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)c(C(C)C)c2)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C35H41NO5/c1-8-20-41-29-13-11-10-12-27(29)36-31(23-14-17-25(18-15-23)35(5,6)7)30(33(38)34(36)39)32(37)24-16-19-28(40-9-2)26(21-24)22(3)4/h10-19,21-22,31,37H,8-9,20H2,1-7H3/b32-30-
• InChIKey: VRKCIGMFIQRTNT-GCUVURNUSA-N
• XLogP: 7.92
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	7.92
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 (4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione (CID 108718681) is (4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccccc1N1C(=O)C(=O)/C(=C(\O)c2ccc(OCC)c(C(C)C)c2)C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is VRKCIGMFIQRTNT-GCUVURNUSA-N. The full InChI is InChI=1S/C35H41NO5/c1-8-20-41-29-13-11-10-12-27(29)36-31(23-14-17-25(18-15-23)35(5,6)7)30(33(38)34(36)39)32(37)24-16-19-28(40-9-2)26(21-24)22(3)4/h10-19,21-22,31,37H,8-9,20H2,1-7H3/b32-30-.

What are the key properties of (4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 555.72 g/mol, XLogP of 7.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-1-(2-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108718681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).