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

C31H31NO7 — CID 108689776

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

4-[[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 108689776) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is 4-[[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
• PubChem CID: 108689776
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: 4-[[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
• SMILES: COc1ccccc1C1/C(=C(\O)c2ccc(OC)c(C(C)(C)C)c2)C(=O)C(=O)N1Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H31NO7/c1-31(2,3)22-16-20(14-15-24(22)39-5)27(33)25-26(21-8-6-7-9-23(21)38-4)32(29(35)28(25)34)17-18-10-12-19(13-11-18)30(36)37/h6-16,26,33H,17H2,1-5H3,(H,36,37)/b27-25+
• InChIKey: OHTXZUIZLFWOFW-IMVLJIQESA-N
• XLogP: 5.32
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
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 4-[[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (CID 108689776) is 4-[[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

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

The canonical SMILES for 4-[[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is COc1ccccc1C1/C(=C(\O)c2ccc(OC)c(C(C)(C)C)c2)C(=O)C(=O)N1Cc1ccc(C(=O)O)cc1.

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

The InChIKey is OHTXZUIZLFWOFW-IMVLJIQESA-N. The full InChI is InChI=1S/C31H31NO7/c1-31(2,3)22-16-20(14-15-24(22)39-5)27(33)25-26(21-8-6-7-9-23(21)38-4)32(29(35)28(25)34)17-18-10-12-19(13-11-18)30(36)37/h6-16,26,33H,17H2,1-5H3,(H,36,37)/b27-25+.

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

4-[[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 529.59 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108689776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).