(4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C28H30N2O6 — CID 98376572

About (4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

(4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 98376572) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is (4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 98376572
• Molecular Formula: C28H30N2O6
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.21
• IUPAC Name: (4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1
• InChI: InChI=1S/C28H30N2O6/c1-4-6-16-35-22-11-7-19(8-12-22)25-24(26(31)20-9-13-21(14-10-20)34-15-5-2)27(32)28(33)30(25)23-17-18(3)36-29-23/h7-14,17,25,31H,4-6,15-16H2,1-3H3/b26-24+/t25-/m0/s1
• InChIKey: NZCVRPPRIRGUAE-IUKMQXEJSA-N
• XLogP: 5.58
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.58
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': '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 (4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 98376572) is (4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1.

What is the InChIKey of (4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is NZCVRPPRIRGUAE-IUKMQXEJSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-4-6-16-35-22-11-7-19(8-12-22)25-24(26(31)20-9-13-21(14-10-20)34-15-5-2)27(32)28(33)30(25)23-17-18(3)36-29-23/h7-14,17,25,31H,4-6,15-16H2,1-3H3/b26-24+/t25-/m0/s1.

What are the key properties of (4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

(4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 490.56 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-butoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98376572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).