[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C31H25NO5 — CID 108688154

About [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108688154) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• PubChem CID: 108688154
• Molecular Formula: C31H25NO5
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.17
• IUPAC Name: [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
• SMILES: CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2cccc(OC(C)=O)c2)cc1
• InChI: InChI=1S/C31H25NO5/c1-3-20-14-16-23(17-15-20)32-28(22-10-6-11-24(18-22)37-19(2)33)27(30(35)31(32)36)29(34)26-13-7-9-21-8-4-5-12-25(21)26/h4-18,28,34H,3H2,1-2H3/b29-27-
• InChIKey: ZCQQGZVLQDMVNS-OHYPFYFLSA-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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The IUPAC name of [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108688154) is [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

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

The canonical SMILES for [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is CCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc4ccccc34)C2c2cccc(OC(C)=O)c2)cc1.

What is the InChIKey of [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?

The InChIKey is ZCQQGZVLQDMVNS-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H25NO5/c1-3-20-14-16-23(17-15-20)32-28(22-10-6-11-24(18-22)37-19(2)33)27(30(35)31(32)36)29(34)26-13-7-9-21-8-4-5-12-25(21)26/h4-18,28,34H,3H2,1-2H3/b29-27-.

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

[3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate 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 [3-[(3Z)-1-(4-ethylphenyl)-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108688154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).