(4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C32H34FNO4 — CID 108719386

About (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108719386) has the molecular formula C32H34FNO4 and a molecular weight of 515.63 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108719386
• Molecular Formula: C32H34FNO4
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.25
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C32H34FNO4/c1-5-19-38-26-8-6-7-23(20-26)29(35)27-28(22-11-13-24(14-12-22)32(2,3)4)34(31(37)30(27)36)18-17-21-9-15-25(33)16-10-21/h6-16,20,28,35H,5,17-19H2,1-4H3/b29-27-
• InChIKey: BTWVKSVIXPDXOE-OHYPFYFLSA-N
• XLogP: 6.58
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108719386) is (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCc3ccc(F)cc3)C2c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is BTWVKSVIXPDXOE-OHYPFYFLSA-N. The full InChI is InChI=1S/C32H34FNO4/c1-5-19-38-26-8-6-7-23(20-26)29(35)27-28(22-11-13-24(14-12-22)32(2,3)4)34(31(37)30(27)36)18-17-21-9-15-25(33)16-10-21/h6-16,20,28,35H,5,17-19H2,1-4H3/b29-27-.

What are the key properties of (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 515.63 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).