propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

C30H30N2O7 — CID 108672520

About propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108672520) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
• PubChem CID: 108672520
• Molecular Formula: C30H30N2O7
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
• SMILES: CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)cc3OCC)C2c2ccccn2)c1
• InChI: InChI=1S/C30H30N2O7/c1-4-16-39-30(36)19-10-9-11-20(17-19)32-26(23-12-7-8-15-31-23)25(28(34)29(32)35)27(33)22-14-13-21(37-5-2)18-24(22)38-6-3/h7-15,17-18,26,33H,4-6,16H2,1-3H3/b27-25-
• InChIKey: HTVZICYRIBFTFL-RFBIWTDZSA-N
• XLogP: 5.07
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.07
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'}

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?

The IUPAC name of propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (CID 108672520) is propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OCC)cc3OCC)C2c2ccccn2)c1.

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

The InChIKey is HTVZICYRIBFTFL-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-4-16-39-30(36)19-10-9-11-20(17-19)32-26(23-12-7-8-15-31-23)25(28(34)29(32)35)27(33)22-14-13-21(37-5-2)18-24(22)38-6-3/h7-15,17-18,26,33H,4-6,16H2,1-3H3/b27-25-.

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

propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 530.58 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108672520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).