(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C24H18Cl2N2O5 — CID 98189318

About (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 98189318) has the molecular formula C24H18Cl2N2O5 and a molecular weight of 485.32 g/mol. Its IUPAC name is (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 98189318
• Molecular Formula: C24H18Cl2N2O5
• Molecular Weight: 485.32 g/mol
• Exact Mass: 484.06
• IUPAC Name: (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C24H18Cl2N2O5/c1-3-10-32-16-7-4-14(5-8-16)22(29)20-21(15-6-9-17(25)18(26)12-15)28(24(31)23(20)30)19-11-13(2)33-27-19/h3-9,11-12,21,29H,1,10H2,2H3/b22-20+/t21-/m1/s1
• InChIKey: ZBQLZEOHKRJZBH-JBCNATCCSA-N
• XLogP: 5.48
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.32
LogP ≤ 5	5.48
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 98189318) is (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is ZBQLZEOHKRJZBH-JBCNATCCSA-N. The full InChI is InChI=1S/C24H18Cl2N2O5/c1-3-10-32-16-7-4-14(5-8-16)22(29)20-21(15-6-9-17(25)18(26)12-15)28(24(31)23(20)30)19-11-13(2)33-27-19/h3-9,11-12,21,29H,1,10H2,2H3/b22-20+/t21-/m1/s1.

What are the key properties of (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

(4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 485.32 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3,4-dichlorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98189318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).