methyl 4-[[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

C31H31NO6 — CID 108695761

About methyl 4-[[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

methyl 4-[[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108695761) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is methyl 4-[[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
• PubChem CID: 108695761
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: methyl 4-[[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2cccc(O)c2)cc1
• InChI: InChI=1S/C31H31NO6/c1-18-9-14-22(31(2,3)4)16-24(18)27(34)25-26(21-7-6-8-23(33)15-21)32(29(36)28(25)35)17-19-10-12-20(13-11-19)30(37)38-5/h6-16,26,33-34H,17H2,1-5H3/b27-25+
• InChIKey: YMIIHIJSMNABCM-IMVLJIQESA-N
• XLogP: 5.41
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.41
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 methyl 4-[[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108695761) is methyl 4-[[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2cccc(O)c2)cc1.

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

The InChIKey is YMIIHIJSMNABCM-IMVLJIQESA-N. The full InChI is InChI=1S/C31H31NO6/c1-18-9-14-22(31(2,3)4)16-24(18)27(34)25-26(21-7-6-8-23(33)15-21)32(29(36)28(25)35)17-19-10-12-20(13-11-19)30(37)38-5/h6-16,26,33-34H,17H2,1-5H3/b27-25+.

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

methyl 4-[[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 513.59 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108695761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).