(4Z)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H27F2NO4 — CID 108603254

About (4Z)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108603254) has the molecular formula C29H27F2NO4 and a molecular weight of 491.53 g/mol. Its IUPAC name is (4Z)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108603254
• Molecular Formula: C29H27F2NO4
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.19
• IUPAC Name: (4Z)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccc2F)cc1
• InChI: InChI=1S/C29H27F2NO4/c1-2-3-6-17-36-22-15-11-20(12-16-22)27(33)25-26(23-7-4-5-8-24(23)31)32(29(35)28(25)34)18-19-9-13-21(30)14-10-19/h4-5,7-16,26,33H,2-3,6,17-18H2,1H3/b27-25-
• InChIKey: PIEWWBUUQKOVGN-RFBIWTDZSA-N
• XLogP: 6.16
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	6.16
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': 'Aliphatic_long_chain', '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-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108603254) is (4Z)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2ccccc2F)cc1.

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

The InChIKey is PIEWWBUUQKOVGN-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H27F2NO4/c1-2-3-6-17-36-22-15-11-20(12-16-22)27(33)25-26(23-7-4-5-8-24(23)31)32(29(35)28(25)34)18-19-9-13-21(30)14-10-19/h4-5,7-16,26,33H,2-3,6,17-18H2,1H3/b27-25-.

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

(4Z)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 491.53 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108603254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).