propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

C31H25NO5 — CID 108678210

About propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (PubChem CID 108678210) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
• PubChem CID: 108678210
• Molecular Formula: C31H25NO5
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.17
• IUPAC Name: propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
• SMILES: CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccccc2)c1
• InChI: InChI=1S/C31H25NO5/c1-2-17-37-31(36)24-13-8-14-25(19-24)32-27(21-10-4-3-5-11-21)26(29(34)30(32)35)28(33)23-16-15-20-9-6-7-12-22(20)18-23/h3-16,18-19,27,33H,2,17H2,1H3/b28-26-
• InChIKey: JOIGDCGVCHTEIA-SGEDCAFJSA-N
• XLogP: 6.03
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?

The IUPAC name of propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (CID 108678210) is propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

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

The canonical SMILES for propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2ccccc2)c1.

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

The InChIKey is JOIGDCGVCHTEIA-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H25NO5/c1-2-17-37-31(36)24-13-8-14-25(19-24)32-27(21-10-4-3-5-11-21)26(29(34)30(32)35)28(33)23-16-15-20-9-6-7-12-22(20)18-23/h3-16,18-19,27,33H,2,17H2,1H3/b28-26-.

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

propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate has a molecular weight of 491.54 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108678210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).