3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

C23H26FN2O3+ — CID 7349283

IUPAC3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C23H25FN2O3/c1-15-9-11-16(12-10-15)21(27)19-20(17-7-4-5-8-18(17)24)26(23(29)22(19)28)14-6-13-25(2)3/h4-5,7-12,20,27H,6,13-14H2,1-3H3/p+1/t20-/m0/s1
InChIKeyILHJMMFOAKBKCJ-FQEVSTJZSA-O
MW397.47 g/mol
LogP2.09
Rot. Bonds6

About 3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 7349283) has the molecular formula C23H26FN2O3+ and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID7349283
Molecular FormulaC23H26FN2O3+
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)cc1
InChIInChI=1S/C23H25FN2O3/c1-15-9-11-16(12-10-15)21(27)19-20(17-7-4-5-8-18(17)24)26(23(29)22(19)28)14-6-13-25(2)3/h4-5,7-12,20,27H,6,13-14H2,1-3H3/p+1/t20-/m0/s1
InChIKeyILHJMMFOAKBKCJ-FQEVSTJZSA-O
XLogP2.09
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(4E)-5-(2-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6065674
(4E,5R)-5-(2-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98330607
4-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 7232774
(4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98333751
3-[(4E,5S)-4-[hydroxy-(4-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7082222
(5S)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7368325
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 6745167
3-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]propyl-dimethylazanium
CID 4751463
5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 3716757
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 1277133
(4E)-5-(2-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6070932
5-(2-fluorophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 2875935

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 7349283) is 3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is Cc1ccc(C(O)=C2C(=O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccc2F)cc1.
What is the InChIKey of 3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is ILHJMMFOAKBKCJ-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H25FN2O3/c1-15-9-11-16(12-10-15)21(27)19-20(17-7-4-5-8-18(17)24)26(23(29)22(19)28)14-6-13-25(2)3/h4-5,7-12,20,27H,6,13-14H2,1-3H3/p+1/t20-/m0/s1.
What are the key properties of 3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 397.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7349283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).