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

C30H23NO6 — CID 108666545

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

methyl 4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108666545) has the molecular formula C30H23NO6 and a molecular weight of 493.52 g/mol. Its IUPAC name is methyl 4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108666545
• Molecular Formula: C30H23NO6
• Molecular Weight: 493.52 g/mol
• Exact Mass: 493.15
• IUPAC Name: methyl 4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2cccc(OC)c2)cc1
• InChI: InChI=1S/C30H23NO6/c1-36-22-10-5-9-20(17-22)26-25(27(32)24-12-6-8-18-7-3-4-11-23(18)24)28(33)29(34)31(26)21-15-13-19(14-16-21)30(35)37-2/h3-17,26,32H,1-2H3/b27-25-
• InChIKey: CEARJUQVBUBZNF-RFBIWTDZSA-N
• XLogP: 5.26
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.52
LogP ≤ 5	5.26
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 methyl 4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108666545) is methyl 4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for methyl 4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2cccc(OC)c2)cc1.

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

The InChIKey is CEARJUQVBUBZNF-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H23NO6/c1-36-22-10-5-9-20(17-22)26-25(27(32)24-12-6-8-18-7-3-4-11-23(18)24)28(33)29(34)31(26)21-15-13-19(14-16-21)30(35)37-2/h3-17,26,32H,1-2H3/b27-25-.

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

methyl 4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 493.52 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3Z)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108666545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).