diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium

C25H31N2O4+ — CID 7460676

About diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium

diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium (PubChem CID 7460676) has the molecular formula C25H31N2O4+ and a molecular weight of 423.53 g/mol. Its IUPAC name is diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium.

Molecular Properties

• Compound Name: diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium
• PubChem CID: 7460676
• Molecular Formula: C25H31N2O4+
• Molecular Weight: 423.53 g/mol
• Exact Mass: 423.23
• IUPAC Name: diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium
• SMILES: CC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C25H30N2O4/c1-4-26(5-2)16-9-17-27-22(18-12-14-20(31-3)15-13-18)21(24(29)25(27)30)23(28)19-10-7-6-8-11-19/h6-8,10-15,22,28H,4-5,9,16-17H2,1-3H3/p+1/t22-/m1/s1
• InChIKey: XODWHYOQZUOGTH-JOCHJYFZSA-O
• XLogP: 2.43
• TPSA: 71.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.53
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium?

The IUPAC name of diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium (CID 7460676) is diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium.

What is the SMILES notation for diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium?

The canonical SMILES for diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium is CC[NH+](CC)CCCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc(OC)cc1.

What is the InChIKey of diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium?

The InChIKey is XODWHYOQZUOGTH-JOCHJYFZSA-O. The full InChI is InChI=1S/C25H30N2O4/c1-4-26(5-2)16-9-17-27-22(18-12-14-20(31-3)15-13-18)21(24(29)25(27)30)23(28)19-10-7-6-8-11-19/h6-8,10-15,22,28H,4-5,9,16-17H2,1-3H3/p+1/t22-/m1/s1.

What are the key properties of diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium?

diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium has a molecular weight of 423.53 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl-[3-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl]azanium is sourced from PubChem (CID 7460676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).