propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate

C31H32N2O6 — CID 108674064

About propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate

propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate (PubChem CID 108674064) has the molecular formula C31H32N2O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108674064
• Molecular Formula: C31H32N2O6
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.23
• IUPAC Name: propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(C(=O)OC(C)C)c2)C1c1ccncc1
• InChI: InChI=1S/C31H32N2O6/c1-18(2)39-30(37)20-8-7-9-22(16-20)33-26(19-12-14-32-15-13-19)25(28(35)29(33)36)27(34)23-17-21(31(3,4)5)10-11-24(23)38-6/h7-18,26,34H,1-6H3/b27-25+
• InChIKey: LJZCAZXAXNFENU-IMVLJIQESA-N
• XLogP: 5.58
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	5.58
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 propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate (CID 108674064) is propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate.

What is the SMILES notation for propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?

The canonical SMILES for propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate is COc1ccc(C(C)(C)C)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(C(=O)OC(C)C)c2)C1c1ccncc1.

What is the InChIKey of propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?

The InChIKey is LJZCAZXAXNFENU-IMVLJIQESA-N. The full InChI is InChI=1S/C31H32N2O6/c1-18(2)39-30(37)20-8-7-9-22(16-20)33-26(19-12-14-32-15-13-19)25(28(35)29(33)36)27(34)23-17-21(31(3,4)5)10-11-24(23)38-6/h7-18,26,34H,1-6H3/b27-25+.

What are the key properties of propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate?

propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate has a molecular weight of 528.61 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108674064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).