methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

C30H29NO6 — CID 108683478

About methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108683478) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108683478
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)OC)c3)C2c2ccc(CC)cc2)cc1
• InChI: InChI=1S/C30H29NO6/c1-4-17-37-24-15-13-21(14-16-24)27(32)25-26(20-11-9-19(5-2)10-12-20)31(29(34)28(25)33)23-8-6-7-22(18-23)30(35)36-3/h6-16,18,26,32H,4-5,17H2,1-3H3/b27-25+
• InChIKey: JFDVMYRPYAXMSP-IMVLJIQESA-N
• XLogP: 5.45
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.45
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 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108683478) is methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)OC)c3)C2c2ccc(CC)cc2)cc1.

What is the InChIKey of methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is JFDVMYRPYAXMSP-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29NO6/c1-4-17-37-24-15-13-21(14-16-24)27(32)25-26(20-11-9-19(5-2)10-12-20)31(29(34)28(25)33)23-8-6-7-22(18-23)30(35)36-3/h6-16,18,26,32H,4-5,17H2,1-3H3/b27-25+.

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

methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 499.56 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3E)-2-(4-ethylphenyl)-3-[hydroxy-(4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108683478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).