[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate

C23H23FN2O4 — CID 4002806

IUPAC[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccccc2F)C1=C([O-])c1ccccc1
InChIInChI=1S/C23H23FN2O4/c24-18-9-5-4-8-17(18)20-19(21(27)16-6-2-1-3-7-16)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,20,27H,10-15H2
InChIKeyGMORFDRSJOORGL-UHFFFAOYSA-N
MW410.45 g/mol
LogP-0.04
Rot. Bonds5

About [2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate

[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (PubChem CID 4002806) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
PubChem CID4002806
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccccc2F)C1=C([O-])c1ccccc1
InChIInChI=1S/C23H23FN2O4/c24-18-9-5-4-8-17(18)20-19(21(27)16-6-2-1-3-7-16)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,20,27H,10-15H2
InChIKeyGMORFDRSJOORGL-UHFFFAOYSA-N
XLogP-0.04
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 3407781
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6231091
(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 4598804
(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 6037296
[2-(2,4-dichlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3273547
(E)-(4-chlorophenyl)-[2-(2-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6066864
[2-(2-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 3619983
(E)-(4-bromophenyl)-[2-(4-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6269925
(4-methylphenyl)-[2-(4-methylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5036226
(E)-(3-chloro-4-methoxyphenyl)-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6303688
[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3657044
(E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6071153

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The IUPAC name of [2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (CID 4002806) is [2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.
What is the SMILES notation for [2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The canonical SMILES for [2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is O=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccccc2F)C1=C([O-])c1ccccc1.
What is the InChIKey of [2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The InChIKey is GMORFDRSJOORGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c24-18-9-5-4-8-17(18)20-19(21(27)16-6-2-1-3-7-16)22(28)23(29)26(20)11-10-25-12-14-30-15-13-25/h1-9,20,27H,10-15H2.
What are the key properties of [2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate has a molecular weight of 410.45 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is sourced from PubChem (CID 4002806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).