(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C31H31FN2O5 — CID 98316433

About (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 98316433) has the molecular formula C31H31FN2O5 and a molecular weight of 530.60 g/mol. Its IUPAC name is (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 98316433
• Molecular Formula: C31H31FN2O5
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.22
• IUPAC Name: (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C31H31FN2O5/c1-21-19-25(39-20-22-5-3-2-4-6-22)11-12-26(21)29(35)27-28(23-7-9-24(32)10-8-23)34(31(37)30(27)36)14-13-33-15-17-38-18-16-33/h2-12,19,28,35H,13-18,20H2,1H3/b29-27+/t28-/m1/s1
• InChIKey: RZUASUGGNPKFOL-DFXXOVSGSA-N
• XLogP: 4.47
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.47
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 (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 98316433) is (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is Cc1cc(OCc2ccccc2)ccc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1.

What is the InChIKey of (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is RZUASUGGNPKFOL-DFXXOVSGSA-N. The full InChI is InChI=1S/C31H31FN2O5/c1-21-19-25(39-20-22-5-3-2-4-6-22)11-12-26(21)29(35)27-28(23-7-9-24(32)10-8-23)34(31(37)30(27)36)14-13-33-15-17-38-18-16-33/h2-12,19,28,35H,13-18,20H2,1H3/b29-27+/t28-/m1/s1.

What are the key properties of (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 530.60 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98316433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).