3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

C20H22ClN2O4+ — CID 7349205

IUPAC3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccco1
InChIInChI=1S/C20H21ClN2O4/c1-22(2)10-4-11-23-17(15-5-3-12-27-15)16(19(25)20(23)26)18(24)13-6-8-14(21)9-7-13/h3,5-9,12,17,24H,4,10-11H2,1-2H3/p+1/t17-/m0/s1
InChIKeyFIYXPFFTAUULMA-KRWDZBQOSA-O
MW389.86 g/mol
LogP1.89
Rot. Bonds6

About 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium

3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (PubChem CID 7349205) has the molecular formula C20H22ClN2O4+ and a molecular weight of 389.86 g/mol. Its IUPAC name is 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
PubChem CID7349205
Molecular FormulaC20H22ClN2O4+
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC Name3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccco1
InChIInChI=1S/C20H21ClN2O4/c1-22(2)10-4-11-23-17(15-5-3-12-27-15)16(19(25)20(23)26)18(24)13-6-8-14(21)9-7-13/h3,5-9,12,17,24H,4,10-11H2,1-2H3/p+1/t17-/m0/s1
InChIKeyFIYXPFFTAUULMA-KRWDZBQOSA-O
XLogP1.89
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 51.89
H-Bond Donors ≤ 52
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

(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608286
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108608283
3-[(2R)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 6964385
(4Z)-1-[2-(4-chlorophenyl)ethyl]-5-(furan-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108608250
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 2909845
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608284
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108656802
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108652901
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-propylpyrrolidine-2,3-dione
CID 108656696
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108656416
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108656807
(5R)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 7409274

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium (CID 7349205) is 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is C[NH+](C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccco1.
What is the InChIKey of 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
The InChIKey is FIYXPFFTAUULMA-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H21ClN2O4/c1-22(2)10-4-11-23-17(15-5-3-12-27-15)16(19(25)20(23)26)18(24)13-6-8-14(21)9-7-13/h3,5-9,12,17,24H,4,10-11H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium?
3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium has a molecular weight of 389.86 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7349205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).