(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C29H28ClNO6 — CID 108689503

About (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108689503) has the molecular formula C29H28ClNO6 and a molecular weight of 522.00 g/mol. Its IUPAC name is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108689503
• Molecular Formula: C29H28ClNO6
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.16
• IUPAC Name: (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2ccc(OC)cc2)c1
• InChI: InChI=1S/C29H28ClNO6/c1-5-37-21-8-6-7-18(15-21)16-31-25(19-9-11-20(35-3)12-10-19)24(27(33)29(31)34)26(32)22-13-17(2)14-23(30)28(22)36-4/h6-15,25,32H,5,16H2,1-4H3/b26-24+
• InChIKey: NINYBUHZQIIGID-SHHOIMCASA-N
• XLogP: 5.69
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	5.69
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108689503) is (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C)cc(Cl)c3OC)C2c2ccc(OC)cc2)c1.

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

The InChIKey is NINYBUHZQIIGID-SHHOIMCASA-N. The full InChI is InChI=1S/C29H28ClNO6/c1-5-37-21-8-6-7-18(15-21)16-31-25(19-9-11-20(35-3)12-10-19)24(27(33)29(31)34)26(32)22-13-17(2)14-23(30)28(22)36-4/h6-15,25,32H,5,16H2,1-4H3/b26-24+.

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

(4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 522.00 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chloro-2-methoxy-5-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108689503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).