(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C30H31NO6 — CID 108689484

About (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108689484) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108689484
• Molecular Formula: C30H31NO6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C)c3)C2c2ccc(OC)cc2)c1
• InChI: InChI=1S/C30H31NO6/c1-5-36-24-9-7-8-20(17-24)18-31-27(21-10-13-23(35-4)14-11-21)26(29(33)30(31)34)28(32)22-12-15-25(37-6-2)19(3)16-22/h7-17,27,32H,5-6,18H2,1-4H3/b28-26-
• InChIKey: REXOZAXHLVGQGB-SGEDCAFJSA-N
• XLogP: 5.42
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.42
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 (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108689484) is (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(CN2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)c(C)c3)C2c2ccc(OC)cc2)c1.

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

The InChIKey is REXOZAXHLVGQGB-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H31NO6/c1-5-36-24-9-7-8-20(17-24)18-31-27(21-10-13-23(35-4)14-11-21)26(29(33)30(31)34)28(32)22-12-15-25(37-6-2)19(3)16-22/h7-17,27,32H,5-6,18H2,1-4H3/b28-26-.

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

(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 501.58 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-[(3-ethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108689484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).