5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C29H35FN2O5 — CID 3476081

About 5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 3476081) has the molecular formula C29H35FN2O5 and a molecular weight of 510.61 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 3476081
• Molecular Formula: C29H35FN2O5
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.25
• IUPAC Name: 5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(F)cc2)ccc1OCC(C)C
• InChI: InChI=1S/C29H35FN2O5/c1-19(2)18-37-24-10-7-22(17-20(24)3)27(33)25-26(21-5-8-23(30)9-6-21)32(29(35)28(25)34)12-4-11-31-13-15-36-16-14-31/h5-10,17,19,26,33H,4,11-16,18H2,1-3H3
• InChIKey: HRQBFAOABPKLHU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 3476081) is 5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is Cc1cc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(F)cc2)ccc1OCC(C)C.

What is the InChIKey of 5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is HRQBFAOABPKLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O5/c1-19(2)18-37-24-10-7-22(17-20(24)3)27(33)25-26(21-5-8-23(30)9-6-21)32(29(35)28(25)34)12-4-11-31-13-15-36-16-14-31/h5-10,17,19,26,33H,4,11-16,18H2,1-3H3.

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

5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 510.61 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3476081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).