2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

C29H27ClN2O6 — CID 108724487

About 2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate

2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (PubChem CID 108724487) has the molecular formula C29H27ClN2O6 and a molecular weight of 535.00 g/mol. Its IUPAC name is 2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108724487
• Molecular Formula: C29H27ClN2O6
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.16
• IUPAC Name: 2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
• SMILES: CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OCC(C)C)cc3)C2c2cccnc2)ccc1Cl
• InChI: InChI=1S/C29H27ClN2O6/c1-4-37-23-14-19(9-12-22(23)30)26(33)24-25(20-6-5-13-31-15-20)32(28(35)27(24)34)21-10-7-18(8-11-21)29(36)38-16-17(2)3/h5-15,17,25,33H,4,16H2,1-3H3/b26-24-
• InChIKey: XLWOLKWRMPWXML-LCUIJRPUSA-N
• XLogP: 5.57
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of 2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate (CID 108724487) is 2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate.

What is the SMILES notation for 2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?

The canonical SMILES for 2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is CCOc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OCC(C)C)cc3)C2c2cccnc2)ccc1Cl.

What is the InChIKey of 2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?

The InChIKey is XLWOLKWRMPWXML-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H27ClN2O6/c1-4-37-23-14-19(9-12-22(23)30)26(33)24-25(20-6-5-13-31-15-20)32(28(35)27(24)34)21-10-7-18(8-11-21)29(36)38-16-17(2)3/h5-15,17,25,33H,4,16H2,1-3H3/b26-24-.

What are the key properties of 2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate?

2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate has a molecular weight of 535.00 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108724487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).