propyl 3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

C27H23ClN2O6 — CID 108672492

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

propyl 3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108672492) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is propyl 3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108672492
• Molecular Formula: C27H23ClN2O6
• Molecular Weight: 506.94 g/mol
• Exact Mass: 506.12
• IUPAC Name: propyl 3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
• SMILES: CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccccn2)c1
• InChI: InChI=1S/C27H23ClN2O6/c1-3-13-36-27(34)16-7-6-8-18(14-16)30-23(20-9-4-5-12-29-20)22(25(32)26(30)33)24(31)19-15-17(28)10-11-21(19)35-2/h4-12,14-15,23,31H,3,13H2,1-2H3/b24-22+
• InChIKey: RMLMYXWMAXQJRP-ZNTNEXAZSA-N
• XLogP: 4.94
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.94
LogP ≤ 5	4.94
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 propyl 3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of propyl 3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (CID 108672492) is propyl 3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propyl 3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)ccc3OC)C2c2ccccn2)c1.

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

The InChIKey is RMLMYXWMAXQJRP-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-3-13-36-27(34)16-7-6-8-18(14-16)30-23(20-9-4-5-12-29-20)22(25(32)26(30)33)24(31)19-15-17(28)10-11-21(19)35-2/h4-12,14-15,23,31H,3,13H2,1-2H3/b24-22+.

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

propyl 3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 506.94 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108672492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).