4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid

C30H29NO8 — CID 108689794

About 4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid

4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 108689794) has the molecular formula C30H29NO8 and a molecular weight of 531.56 g/mol. Its IUPAC name is 4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
• PubChem CID: 108689794
• Molecular Formula: C30H29NO8
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.19
• IUPAC Name: 4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccccc2OC)c(OCC)c1
• InChI: InChI=1S/C30H29NO8/c1-4-38-20-14-15-22(24(16-20)39-5-2)27(32)25-26(21-8-6-7-9-23(21)37-3)31(29(34)28(25)33)17-18-10-12-19(13-11-18)30(35)36/h6-16,26,32H,4-5,17H2,1-3H3,(H,35,36)/b27-25+
• InChIKey: RFUPPJFXXNXTMC-IMVLJIQESA-N
• XLogP: 4.81
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	4.81
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 4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (CID 108689794) is 4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)O)cc3)C2c2ccccc2OC)c(OCC)c1.

What is the InChIKey of 4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?

The InChIKey is RFUPPJFXXNXTMC-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29NO8/c1-4-38-20-14-15-22(24(16-20)39-5-2)27(32)25-26(21-8-6-7-9-23(21)37-3)31(29(34)28(25)33)17-18-10-12-19(13-11-18)30(35)36/h6-16,26,32H,4-5,17H2,1-3H3,(H,35,36)/b27-25+.

What are the key properties of 4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?

4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 531.56 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3E)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108689794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).