[1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate

C21H20FN3O5 — CID 3583221

IUPAC[1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
SMILESC[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(F)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20FN3O5/c1-23(2)11-12-24-18(13-5-9-16(10-6-13)25(29)30)17(20(27)21(24)28)19(26)14-3-7-15(22)8-4-14/h3-10,18,26H,11-12H2,1-2H3
InChIKeyLYZZJJNPZDZMTH-UHFFFAOYSA-N
MW413.41 g/mol
LogP0.10
Rot. Bonds6

About [1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate

[1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate (PubChem CID 3583221) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is [1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate.

Molecular Properties

Compound Name[1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
PubChem CID3583221
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name[1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
SMILESC[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(F)cc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H20FN3O5/c1-23(2)11-12-24-18(13-5-9-16(10-6-13)25(29)30)17(20(27)21(24)28)19(26)14-3-7-15(22)8-4-14/h3-10,18,26H,11-12H2,1-2H3
InChIKeyLYZZJJNPZDZMTH-UHFFFAOYSA-N
XLogP0.10
TPSA108.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-[2-(4-chlorophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6244731
(E)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6313109
(E)-[1-[2-(dimethylazaniumyl)ethyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6084851
(E)-[2-(3,4-diethoxyphenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6142321
[1-[2-(diethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-ethoxyphenyl)methanolate
CID 3501916
(4Z)-5-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 5349243
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3980078
(3-chloro-4-methoxyphenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4240254
2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 4056652
[1-[2-(diethylazaniumyl)ethyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 3318287
[1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4978778
[1-[2-(dimethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3574969

Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?
The IUPAC name of [1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate (CID 3583221) is [1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate.
What is the SMILES notation for [1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?
The canonical SMILES for [1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate is C[NH+](C)CCN1C(=O)C(=O)C(=C([O-])c2ccc(F)cc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?
The InChIKey is LYZZJJNPZDZMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-23(2)11-12-24-18(13-5-9-16(10-6-13)25(29)30)17(20(27)21(24)28)19(26)14-3-7-15(22)8-4-14/h3-10,18,26H,11-12H2,1-2H3.
What are the key properties of [1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?
[1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate has a molecular weight of 413.41 g/mol, XLogP of 0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylazaniumyl)ethyl]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate is sourced from PubChem (CID 3583221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).