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

C29H27NO6 — CID 108713865

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

propan-2-yl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108713865) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is propan-2-yl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108713865
• Molecular Formula: C29H27NO6
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.18
• IUPAC Name: propan-2-yl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2cccc(C)c2)cc1
• InChI: InChI=1S/C29H27NO6/c1-17(2)36-29(34)20-8-12-22(13-9-20)30-25(21-7-5-6-18(3)16-21)24(27(32)28(30)33)26(31)19-10-14-23(35-4)15-11-19/h5-17,25,31H,1-4H3/b26-24+
• InChIKey: ZQRIPTCGVBMTQK-SHHOIMCASA-N
• XLogP: 5.20
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	5.20
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 propan-2-yl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of propan-2-yl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108713865) is propan-2-yl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propan-2-yl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2cccc(C)c2)cc1.

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

The InChIKey is ZQRIPTCGVBMTQK-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27NO6/c1-17(2)36-29(34)20-8-12-22(13-9-20)30-25(21-7-5-6-18(3)16-21)24(27(32)28(30)33)26(31)19-10-14-23(35-4)15-11-19/h5-17,25,31H,1-4H3/b26-24+.

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

propan-2-yl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 485.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108713865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).