methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C31H31NO7 — CID 108669240

About methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108669240) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• PubChem CID: 108669240
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(CC(=O)OC)cc3)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C31H31NO7/c1-3-4-5-18-39-25-16-10-22(11-17-25)29(35)27-28(21-8-14-24(33)15-9-21)32(31(37)30(27)36)23-12-6-20(7-13-23)19-26(34)38-2/h6-17,28,33,35H,3-5,18-19H2,1-2H3/b29-27+
• InChIKey: FUYISLFKDPIZKV-ORIPQNMZSA-N
• XLogP: 5.30
• 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	5.30
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 methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108669240) is methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

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

The canonical SMILES for methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(CC(=O)OC)cc3)C2c2ccc(O)cc2)cc1.

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

The InChIKey is FUYISLFKDPIZKV-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H31NO7/c1-3-4-5-18-39-25-16-10-22(11-17-25)29(35)27-28(21-8-14-24(33)15-9-21)32(31(37)30(27)36)23-12-6-20(7-13-23)19-26(34)38-2/h6-17,28,33,35H,3-5,18-19H2,1-2H3/b29-27+.

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

methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 529.59 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(3E)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108669240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).