(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate

C23H23FN2O4 — CID 4598804

IUPAC(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccccc2)C1=C([O-])c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O4/c24-18-8-6-17(7-9-18)21(27)19-20(16-4-2-1-3-5-16)26(23(29)22(19)28)11-10-25-12-14-30-15-13-25/h1-9,20,27H,10-15H2
InChIKeyGCNMYUKMRWPNLG-UHFFFAOYSA-N
MW410.45 g/mol
LogP-0.04
Rot. Bonds5

About (4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate

(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate (PubChem CID 4598804) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
PubChem CID4598804
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccccc2)C1=C([O-])c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O4/c24-18-8-6-17(7-9-18)21(27)19-20(16-4-2-1-3-5-16)26(23(29)22(19)28)11-10-25-12-14-30-15-13-25/h1-9,20,27H,10-15H2
InChIKeyGCNMYUKMRWPNLG-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

(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
[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 4002806
(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 6037296
[4-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4916623
(E)-(4-bromophenyl)-[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6071153
[2-(4-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3452058
[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4976756
5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4756148
[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 3407781
(E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6313335
(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
The IUPAC name of (4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate (CID 4598804) is (4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate is O=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccccc2)C1=C([O-])c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
The InChIKey is GCNMYUKMRWPNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4/c24-18-8-6-17(7-9-18)21(27)19-20(16-4-2-1-3-5-16)26(23(29)22(19)28)11-10-25-12-14-30-15-13-25/h1-9,20,27H,10-15H2.
What are the key properties of (4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate 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 (4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4598804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).