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

C32H34N2O6 — CID 108706233

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

methyl 3-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108706233) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is methyl 3-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108706233
• Molecular Formula: C32H34N2O6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.24
• IUPAC Name: methyl 3-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)OC)c3)C2c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C32H34N2O6/c1-5-6-7-19-40-26-17-13-22(14-18-26)29(35)27-28(21-11-15-24(16-12-21)33(2)3)34(31(37)30(27)36)25-10-8-9-23(20-25)32(38)39-4/h8-18,20,28,35H,5-7,19H2,1-4H3/b29-27+
• InChIKey: LOCJFWVZMOPFAU-ORIPQNMZSA-N
• XLogP: 5.73
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
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 3-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 3-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108706233) is methyl 3-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for methyl 3-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)OC)c3)C2c2ccc(N(C)C)cc2)cc1.

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

The InChIKey is LOCJFWVZMOPFAU-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-5-6-7-19-40-26-17-13-22(14-18-26)29(35)27-28(21-11-15-24(16-12-21)33(2)3)34(31(37)30(27)36)25-10-8-9-23(20-25)32(38)39-4/h8-18,20,28,35H,5-7,19H2,1-4H3/b29-27+.

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

methyl 3-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 542.63 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3E)-2-[4-(dimethylamino)phenyl]-3-[hydroxy-(4-pentoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108706233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).