(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

C28H26FNO5 — CID 108605499

About (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108605499) has the molecular formula C28H26FNO5 and a molecular weight of 475.52 g/mol. Its IUPAC name is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108605499
• Molecular Formula: C28H26FNO5
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.18
• IUPAC Name: (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2cccc(O)c2)cc1C(C)C
• InChI: InChI=1S/C28H26FNO5/c1-16(2)22-14-19(9-12-23(22)35-3)26(32)24-25(18-5-4-6-21(31)13-18)30(28(34)27(24)33)15-17-7-10-20(29)11-8-17/h4-14,16,25,31-32H,15H2,1-3H3/b26-24-
• InChIKey: LLBUTYQLTIJPMJ-LCUIJRPUSA-N
• XLogP: 5.29
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
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)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108605499) is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2cccc(O)c2)cc1C(C)C.

What is the InChIKey of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is LLBUTYQLTIJPMJ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H26FNO5/c1-16(2)22-14-19(9-12-23(22)35-3)26(32)24-25(18-5-4-6-21(31)13-18)30(28(34)27(24)33)15-17-7-10-20(29)11-8-17/h4-14,16,25,31-32H,15H2,1-3H3/b26-24-.

What are the key properties of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 475.52 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).