(4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C27H23ClFNO5 — CID 108716287

About (4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108716287) has the molecular formula C27H23ClFNO5 and a molecular weight of 495.93 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 108716287
• Molecular Formula: C27H23ClFNO5
• Molecular Weight: 495.93 g/mol
• Exact Mass: 495.12
• IUPAC Name: (4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1O
• InChI: InChI=1S/C27H23ClFNO5/c1-4-35-22-12-16(7-10-21(22)31)24-23(25(32)17-6-9-20(29)15(3)11-17)26(33)27(34)30(24)18-8-5-14(2)19(28)13-18/h5-13,24,31-32H,4H2,1-3H3/b25-23+
• InChIKey: IVCPFHHFDWEPGG-WJTDDFOZSA-N
• XLogP: 5.83
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.93
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
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-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108716287) is (4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3ccc(F)c(C)c3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1O.

What is the InChIKey of (4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is IVCPFHHFDWEPGG-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H23ClFNO5/c1-4-35-22-12-16(7-10-21(22)31)24-23(25(32)17-6-9-20(29)15(3)11-17)26(33)27(34)30(24)18-8-5-14(2)19(28)13-18/h5-13,24,31-32H,4H2,1-3H3/b25-23+.

What are the key properties of (4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

(4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 495.93 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108716287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).