[2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate

C25H24N2O4 — CID 4612346

IUPAC[2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESCc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccco3)C2c2ccc([NH+](C)C)cc2)cc1
InChIInChI=1S/C25H24N2O4/c1-16-6-8-18(9-7-16)23(28)21-22(17-10-12-19(13-11-17)26(2)3)27(25(30)24(21)29)15-20-5-4-14-31-20/h4-14,22,28H,15H2,1-3H3
InChIKeyRBOABXIOAVVRMY-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.79
Rot. Bonds5

About [2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate

[2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (PubChem CID 4612346) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is [2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.

Molecular Properties

Compound Name[2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
PubChem CID4612346
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name[2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESCc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccco3)C2c2ccc([NH+](C)C)cc2)cc1
InChIInChI=1S/C25H24N2O4/c1-16-6-8-18(9-7-16)23(28)21-22(17-10-12-19(13-11-17)26(2)3)27(25(30)24(21)29)15-20-5-4-14-31-20/h4-14,22,28H,15H2,1-3H3
InChIKeyRBOABXIOAVVRMY-UHFFFAOYSA-N
XLogP1.79
TPSA78.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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

(5S)-5-(4-bromophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 40923603
5-(4-tert-butylphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3847270
(4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6283105
methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3287623
5-[4-(diethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 4632389
[1-(furan-2-ylmethyl)-4,5-dioxo-2-pyridin-1-ium-3-ylpyrrolidin-3-ylidene]-phenylmethanolate
CID 3616916
1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3740055
(4E,5R)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98331782
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 7431687
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 4635077
(4Z)-5-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6494183
(4E)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6121259

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The IUPAC name of [2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (CID 4612346) is [2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.
What is the SMILES notation for [2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The canonical SMILES for [2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is Cc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccco3)C2c2ccc([NH+](C)C)cc2)cc1.
What is the InChIKey of [2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The InChIKey is RBOABXIOAVVRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-16-6-8-18(9-7-16)23(28)21-22(17-10-12-19(13-11-17)26(2)3)27(25(30)24(21)29)15-20-5-4-14-31-20/h4-14,22,28H,15H2,1-3H3.
What are the key properties of [2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
[2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate has a molecular weight of 416.48 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is sourced from PubChem (CID 4612346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).