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

C28H26ClNO7 — CID 108716558

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108716558) has the molecular formula C28H26ClNO7 and a molecular weight of 523.97 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108716558
• Molecular Formula: C28H26ClNO7
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.14
• IUPAC Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2Cc2ccc(OC)cc2)ccc1O
• InChI: InChI=1S/C28H26ClNO7/c1-4-37-23-13-17(7-12-22(23)31)25-24(26(32)20-14-19(36-3)10-11-21(20)29)27(33)28(34)30(25)15-16-5-8-18(35-2)9-6-16/h5-14,25,31-32H,4,15H2,1-3H3/b26-24+
• InChIKey: VKRDKVHNEZYGEY-SHHOIMCASA-N
• XLogP: 5.08
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.97
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
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-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione (CID 108716558) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2Cc2ccc(OC)cc2)ccc1O.

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

The InChIKey is VKRDKVHNEZYGEY-SHHOIMCASA-N. The full InChI is InChI=1S/C28H26ClNO7/c1-4-37-23-13-17(7-12-22(23)31)25-24(26(32)20-14-19(36-3)10-11-21(20)29)27(33)28(34)30(25)15-16-5-8-18(35-2)9-6-16/h5-14,25,31-32H,4,15H2,1-3H3/b26-24+.

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 523.97 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108716558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).