propan-2-yl 4-[[(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate

C31H26N2O5 — CID 108724074

About propan-2-yl 4-[[(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate

propan-2-yl 4-[[(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 108724074) has the molecular formula C31H26N2O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is propan-2-yl 4-[[(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
• PubChem CID: 108724074
• Molecular Formula: C31H26N2O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.18
• IUPAC Name: propan-2-yl 4-[[(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
• SMILES: CC(C)OC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2cccnc2)cc1
• InChI: InChI=1S/C31H26N2O5/c1-19(2)38-31(37)22-14-12-20(13-15-22)18-33-27(23-9-6-16-32-17-23)26(29(35)30(33)36)28(34)25-11-5-8-21-7-3-4-10-24(21)25/h3-17,19,27,34H,18H2,1-2H3/b28-26-
• InChIKey: UESPOEAAQXCSSJ-SGEDCAFJSA-N
• XLogP: 5.42
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[[(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?

The IUPAC name of propan-2-yl 4-[[(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (CID 108724074) is propan-2-yl 4-[[(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.

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

The canonical SMILES for propan-2-yl 4-[[(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is CC(C)OC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2cccnc2)cc1.

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

The InChIKey is UESPOEAAQXCSSJ-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H26N2O5/c1-19(2)38-31(37)22-14-12-20(13-15-22)18-33-27(23-9-6-16-32-17-23)26(29(35)30(33)36)28(34)25-11-5-8-21-7-3-4-10-24(21)25/h3-17,19,27,34H,18H2,1-2H3/b28-26-.

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

propan-2-yl 4-[[(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 506.56 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108724074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).