2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C32H33NO6 — CID 108714258

About 2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108714258) has the molecular formula C32H33NO6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108714258
• Molecular Formula: C32H33NO6
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.23
• IUPAC Name: 2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: Cc1cccc(C2/C(=C(\O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2ccc(C(=O)OCC(C)C)cc2)c1
• InChI: InChI=1S/C32H33NO6/c1-19(2)18-38-32(37)22-12-14-25(15-13-22)33-28(23-9-6-8-21(5)16-23)27(30(35)31(33)36)29(34)24-10-7-11-26(17-24)39-20(3)4/h6-17,19-20,28,34H,18H2,1-5H3/b29-27+
• InChIKey: PNNHTKAQMAGWPK-ORIPQNMZSA-N
• XLogP: 6.22
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	6.22
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 2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of 2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108714258) is 2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for 2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for 2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is Cc1cccc(C2/C(=C(\O)c3cccc(OC(C)C)c3)C(=O)C(=O)N2c2ccc(C(=O)OCC(C)C)cc2)c1.

What is the InChIKey of 2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is PNNHTKAQMAGWPK-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H33NO6/c1-19(2)18-38-32(37)22-12-14-25(15-13-22)33-28(23-9-6-8-21(5)16-23)27(30(35)31(33)36)29(34)24-10-7-11-26(17-24)39-20(3)4/h6-17,19-20,28,34H,18H2,1-5H3/b29-27+.

What are the key properties of 2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 527.62 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108714258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).