(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

C29H27ClFNO7 — CID 108704986

About (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108704986) has the molecular formula C29H27ClFNO7 and a molecular weight of 555.99 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108704986
• Molecular Formula: C29H27ClFNO7
• Molecular Weight: 555.99 g/mol
• Exact Mass: 555.15
• IUPAC Name: (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2Cc2ccc(F)cc2)ccc1OC
• InChI: InChI=1S/C29H27ClFNO7/c1-5-39-24-12-17(8-11-21(24)36-2)26-25(27(33)19-13-23(38-4)20(30)14-22(19)37-3)28(34)29(35)32(26)15-16-6-9-18(31)10-7-16/h6-14,26,33H,5,15H2,1-4H3/b27-25+
• InChIKey: VBDOIENADCXSKJ-IMVLJIQESA-N
• XLogP: 5.53
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.99
LogP ≤ 5	5.53
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)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (CID 108704986) is (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(OC)c(Cl)cc3OC)C(=O)C(=O)N2Cc2ccc(F)cc2)ccc1OC.

What is the InChIKey of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is VBDOIENADCXSKJ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H27ClFNO7/c1-5-39-24-12-17(8-11-21(24)36-2)26-25(27(33)19-13-23(38-4)20(30)14-22(19)37-3)28(34)29(35)32(26)15-16-6-9-18(31)10-7-16/h6-14,26,33H,5,15H2,1-4H3/b27-25+.

What are the key properties of (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 555.99 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108704986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).