[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate

C33H36N2O6 — CID 4977324

About [2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate

[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate (PubChem CID 4977324) has the molecular formula C33H36N2O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate.

Molecular Properties

• Compound Name: [2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
• PubChem CID: 4977324
• Molecular Formula: C33H36N2O6
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.26
• IUPAC Name: [2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
• SMILES: COc1ccc(C2C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1
• InChI: InChI=1S/C33H36N2O6/c1-23-5-3-6-24(21-23)22-41-28-13-9-26(10-14-28)31(36)29-30(25-7-11-27(39-2)12-8-25)35(33(38)32(29)37)16-4-15-34-17-19-40-20-18-34/h3,5-14,21,30,36H,4,15-20,22H2,1-2H3
• InChIKey: KFAKDBOVAUYAJF-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	2.11
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 [2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?

The IUPAC name of [2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate (CID 4977324) is [2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate.

What is the SMILES notation for [2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?

The canonical SMILES for [2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate is COc1ccc(C2C(=C([O-])c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1.

What is the InChIKey of [2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?

The InChIKey is KFAKDBOVAUYAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O6/c1-23-5-3-6-24(21-23)22-41-28-13-9-26(10-14-28)31(36)29-30(25-7-11-27(39-2)12-8-25)35(33(38)32(29)37)16-4-15-34-17-19-40-20-18-34/h3,5-14,21,30,36H,4,15-20,22H2,1-2H3.

What are the key properties of [2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate?

[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate has a molecular weight of 556.66 g/mol, XLogP of 2.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate is sourced from PubChem (CID 4977324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).