2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate

C26H22N2O7S — CID 108722106

About 2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate

2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108722106) has the molecular formula C26H22N2O7S and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108722106
• Molecular Formula: C26H22N2O7S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
• SMILES: CC(C)COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2cccs2)cc1
• InChI: InChI=1S/C26H22N2O7S/c1-15(2)14-35-26(32)16-8-10-18(11-9-16)27-22(20-7-4-12-36-20)21(24(30)25(27)31)23(29)17-5-3-6-19(13-17)28(33)34/h3-13,15,22,29H,14H2,1-2H3/b23-21-
• InChIKey: JBNCWKZKQOWEEU-LNVKXUELSA-N
• XLogP: 5.10
• TPSA: 127.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of 2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate (CID 108722106) is 2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate.

What is the SMILES notation for 2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate?

The canonical SMILES for 2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate is CC(C)COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2cccs2)cc1.

What is the InChIKey of 2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate?

The InChIKey is JBNCWKZKQOWEEU-LNVKXUELSA-N. The full InChI is InChI=1S/C26H22N2O7S/c1-15(2)14-35-26(32)16-8-10-18(11-9-16)27-22(20-7-4-12-36-20)21(24(30)25(27)31)23(29)17-5-3-6-19(13-17)28(33)34/h3-13,15,22,29H,14H2,1-2H3/b23-21-.

What are the key properties of 2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate?

2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 506.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108722106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).