[1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate

C21H16N2O4 — CID 3616916

IUPAC[1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate
SMILESO=C1C(=O)N(Cc2ccco2)C(c2ccc[nH+]c2)C1=C([O-])c1ccccc1
InChIInChI=1S/C21H16N2O4/c24-19(14-6-2-1-3-7-14)17-18(15-8-4-10-22-12-15)23(21(26)20(17)25)13-16-9-5-11-27-16/h1-12,18,24H,13H2
InChIKeySMTGSSFQAGDNEB-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.52
Rot. Bonds4

About [1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate

[1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate (PubChem CID 3616916) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is [1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate.

Molecular Properties

Compound Name[1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate
PubChem CID3616916
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name[1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate
SMILESO=C1C(=O)N(Cc2ccco2)C(c2ccc[nH+]c2)C1=C([O-])c1ccccc1
InChIInChI=1S/C21H16N2O4/c24-19(14-6-2-1-3-7-14)17-18(15-8-4-10-22-12-15)23(21(26)20(17)25)13-16-9-5-11-27-16/h1-12,18,24H,13H2
InChIKeySMTGSSFQAGDNEB-UHFFFAOYSA-N
XLogP1.52
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.52
H-Bond Donors ≤ 50
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-(3-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5040912
(E)-[2-(4-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 6252832
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6229625
(4E,5S)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98166335
[2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4612346
1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4263015
(4E,5S)-5-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98375532
(4Z)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 23964861
[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 5141825
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-phenylpyrrolidine-2,3-dione
CID 108639877
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639907
(5S)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7432126

Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate?
The IUPAC name of [1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate (CID 3616916) is [1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate.
What is the SMILES notation for [1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate?
The canonical SMILES for [1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate is O=C1C(=O)N(Cc2ccco2)C(c2ccc[nH+]c2)C1=C([O-])c1ccccc1.
What is the InChIKey of [1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate?
The InChIKey is SMTGSSFQAGDNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c24-19(14-6-2-1-3-7-14)17-18(15-8-4-10-22-12-15)23(21(26)20(17)25)13-16-9-5-11-27-16/h1-12,18,24H,13H2.
What are the key properties of [1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate?
[1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate has a molecular weight of 360.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate is sourced from PubChem (CID 3616916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).