(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C28H25F2NO5 — CID 108674767

About (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108674767) has the molecular formula C28H25F2NO5 and a molecular weight of 493.51 g/mol. Its IUPAC name is (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108674767
• Molecular Formula: C28H25F2NO5
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.17
• IUPAC Name: (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(OCC)cc2)c1
• InChI: InChI=1S/C28H25F2NO5/c1-3-14-36-21-7-5-6-18(15-21)26(32)24-25(17-8-11-20(12-9-17)35-4-2)31(28(34)27(24)33)19-10-13-22(29)23(30)16-19/h5-13,15-16,25,32H,3-4,14H2,1-2H3/b26-24+
• InChIKey: VCJYIZPYYSNJFF-SHHOIMCASA-N
• XLogP: 5.78
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108674767) is (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)c(F)c3)C2c2ccc(OCC)cc2)c1.

What is the InChIKey of (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is VCJYIZPYYSNJFF-SHHOIMCASA-N. The full InChI is InChI=1S/C28H25F2NO5/c1-3-14-36-21-7-5-6-18(15-21)26(32)24-25(17-8-11-20(12-9-17)35-4-2)31(28(34)27(24)33)19-10-13-22(29)23(30)16-19/h5-13,15-16,25,32H,3-4,14H2,1-2H3/b26-24+.

What are the key properties of (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 493.51 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108674767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).