(E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate

C28H33FN2O6 — CID 6059109

About (E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate

(E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate (PubChem CID 6059109) has the molecular formula C28H33FN2O6 and a molecular weight of 512.58 g/mol. Its IUPAC name is (E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate.

Molecular Properties

• Compound Name: (E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
• PubChem CID: 6059109
• Molecular Formula: C28H33FN2O6
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.23
• IUPAC Name: (E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
• SMILES: CCOc1ccc(C2/C(=C(\[O-])c3ccc(F)cc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC
• InChI: InChI=1S/C28H33FN2O6/c1-3-36-22-11-8-20(18-23(22)37-4-2)25-24(26(32)19-6-9-21(29)10-7-19)27(33)28(34)31(25)13-5-12-30-14-16-35-17-15-30/h6-11,18,25,32H,3-5,12-17H2,1-2H3/b26-24+
• InChIKey: LAARELDXKXELEU-SHHOIMCASA-N
• XLogP: 1.15
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	1.15
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 (E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?

The IUPAC name of (E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate (CID 6059109) is (E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate.

What is the SMILES notation for (E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?

The canonical SMILES for (E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate is CCOc1ccc(C2/C(=C(\[O-])c3ccc(F)cc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OCC.

What is the InChIKey of (E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?

The InChIKey is LAARELDXKXELEU-SHHOIMCASA-N. The full InChI is InChI=1S/C28H33FN2O6/c1-3-36-22-11-8-20(18-23(22)37-4-2)25-24(26(32)19-6-9-21(29)10-7-19)27(33)28(34)31(25)13-5-12-30-14-16-35-17-15-30/h6-11,18,25,32H,3-5,12-17H2,1-2H3/b26-24+.

What are the key properties of (E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?

(E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate has a molecular weight of 512.58 g/mol, XLogP of 1.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate is sourced from PubChem (CID 6059109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).