propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate

C30H30N2O6 — CID 108724134

About propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate

propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 108724134) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
• PubChem CID: 108724134
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
• SMILES: CCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cccc(OCCC)c3)C2c2cccnc2)cc1
• InChI: InChI=1S/C30H30N2O6/c1-3-15-37-24-9-5-7-22(17-24)27(33)25-26(23-8-6-14-31-18-23)32(29(35)28(25)34)19-20-10-12-21(13-11-20)30(36)38-16-4-2/h5-14,17-18,26,33H,3-4,15-16,19H2,1-2H3/b27-25+
• InChIKey: YCLQLXDPWOEBHL-IMVLJIQESA-N
• XLogP: 5.06
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.06
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 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?

The IUPAC name of propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (CID 108724134) is propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.

What is the SMILES notation for propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?

The canonical SMILES for propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is CCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cccc(OCCC)c3)C2c2cccnc2)cc1.

What is the InChIKey of propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?

The InChIKey is YCLQLXDPWOEBHL-IMVLJIQESA-N. The full InChI is InChI=1S/C30H30N2O6/c1-3-15-37-24-9-5-7-22(17-24)27(33)25-26(23-8-6-14-31-18-23)32(29(35)28(25)34)19-20-10-12-21(13-11-20)30(36)38-16-4-2/h5-14,17-18,26,33H,3-4,15-16,19H2,1-2H3/b27-25+.

What are the key properties of propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?

propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 514.58 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108724134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).