[2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate

C29H35ClN2O5 — CID 4299577

About [2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate

[2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate (PubChem CID 4299577) has the molecular formula C29H35ClN2O5 and a molecular weight of 527.06 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate
• PubChem CID: 4299577
• Molecular Formula: C29H35ClN2O5
• Molecular Weight: 527.06 g/mol
• Exact Mass: 526.22
• IUPAC Name: [2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate
• SMILES: Cc1cc(OCC(C)C)ccc1C([O-])=C1C(=O)C(=O)N(CCC[NH+]2CCOCC2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H35ClN2O5/c1-19(2)18-37-23-9-10-24(20(3)17-23)27(33)25-26(21-5-7-22(30)8-6-21)32(29(35)28(25)34)12-4-11-31-13-15-36-16-14-31/h5-10,17,19,26,33H,4,11-16,18H2,1-3H3
• InChIKey: HSNKJNKCEJLHQE-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 83.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.06
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate?

The IUPAC name of [2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate (CID 4299577) is [2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate.

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

The canonical SMILES for [2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate is Cc1cc(OCC(C)C)ccc1C([O-])=C1C(=O)C(=O)N(CCC[NH+]2CCOCC2)C1c1ccc(Cl)cc1.

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

The InChIKey is HSNKJNKCEJLHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O5/c1-19(2)18-37-23-9-10-24(20(3)17-23)27(33)25-26(21-5-7-22(30)8-6-21)32(29(35)28(25)34)12-4-11-31-13-15-36-16-14-31/h5-10,17,19,26,33H,4,11-16,18H2,1-3H3.

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

[2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate has a molecular weight of 527.06 g/mol, XLogP of 2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate is sourced from PubChem (CID 4299577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).