ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C31H25NO5 — CID 108670296

About ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108670296) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108670296
• Molecular Formula: C31H25NO5
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.17
• IUPAC Name: ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2cccc(C)c2)c1
• InChI: InChI=1S/C31H25NO5/c1-3-37-31(36)24-12-7-13-25(18-24)32-27(22-11-6-8-19(2)16-22)26(29(34)30(32)35)28(33)23-15-14-20-9-4-5-10-21(20)17-23/h4-18,27,33H,3H2,1-2H3/b28-26-
• InChIKey: JUWZXFMCKDSNBJ-SGEDCAFJSA-N
• XLogP: 5.95
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.95
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 ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108670296) is ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4ccccc4c3)C2c2cccc(C)c2)c1.

What is the InChIKey of ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is JUWZXFMCKDSNBJ-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H25NO5/c1-3-37-31(36)24-12-7-13-25(18-24)32-27(22-11-6-8-19(2)16-22)26(29(34)30(32)35)28(33)23-15-14-20-9-4-5-10-21(20)17-23/h4-18,27,33H,3H2,1-2H3/b28-26-.

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

ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 491.54 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3Z)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108670296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).