(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C27H27FN2O6 — CID 98387534

About (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 98387534) has the molecular formula C27H27FN2O6 and a molecular weight of 494.52 g/mol. Its IUPAC name is (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 98387534
• Molecular Formula: C27H27FN2O6
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.19
• IUPAC Name: (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C
• InChI: InChI=1S/C27H27FN2O6/c1-15(2)11-12-35-20-10-7-18(14-21(20)34-4)24-23(25(31)17-5-8-19(28)9-6-17)26(32)27(33)30(24)22-13-16(3)36-29-22/h5-10,13-15,24,31H,11-12H2,1-4H3/b25-23+/t24-/m0/s1
• InChIKey: GBUYBVSYEODCHW-NXLSWJSLSA-N
• XLogP: 5.18
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 98387534) is (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is COc1cc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C.

What is the InChIKey of (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is GBUYBVSYEODCHW-NXLSWJSLSA-N. The full InChI is InChI=1S/C27H27FN2O6/c1-15(2)11-12-35-20-10-7-18(14-21(20)34-4)24-23(25(31)17-5-8-19(28)9-6-17)26(32)27(33)30(24)22-13-16(3)36-29-22/h5-10,13-15,24,31H,11-12H2,1-4H3/b25-23+/t24-/m0/s1.

What are the key properties of (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 494.52 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98387534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).