ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C31H31NO7 — CID 108682002

About ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108682002) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108682002
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OCC)cc3)C2c2cccc(O)c2)cc1
• InChI: InChI=1S/C31H31NO7/c1-3-5-6-18-39-25-16-12-20(13-17-25)28(34)26-27(22-8-7-9-24(33)19-22)32(30(36)29(26)35)23-14-10-21(11-15-23)31(37)38-4-2/h7-17,19,27,33-34H,3-6,18H2,1-2H3/b28-26+
• InChIKey: MGRRDWKFLABPLZ-BYCLXTJYSA-N
• XLogP: 5.76
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108682002) is ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C(=O)OCC)cc3)C2c2cccc(O)c2)cc1.

What is the InChIKey of ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is MGRRDWKFLABPLZ-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H31NO7/c1-3-5-6-18-39-25-16-12-20(13-17-25)28(34)26-27(22-8-7-9-24(33)19-22)32(30(36)29(26)35)23-14-10-21(11-15-23)31(37)38-4-2/h7-17,19,27,33-34H,3-6,18H2,1-2H3/b28-26+.

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

ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 529.59 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108682002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).