4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione

C18H17NO4 — CID 5053036

IUPAC4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCC(=O)C1C(=O)C(=O)N(Cc2ccco2)C1c1ccc(C)cc1
InChIInChI=1S/C18H17NO4/c1-11-5-7-13(8-6-11)16-15(12(2)20)17(21)18(22)19(16)10-14-4-3-9-23-14/h3-9,15-16H,10H2,1-2H3
InChIKeyOCIVCTXHIMNZMK-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.45
Rot. Bonds4

About 4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione

4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 5053036) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID5053036
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCC(=O)C1C(=O)C(=O)N(Cc2ccco2)C1c1ccc(C)cc1
InChIInChI=1S/C18H17NO4/c1-11-5-7-13(8-6-11)16-15(12(2)20)17(21)18(22)19(16)10-14-4-3-9-23-14/h3-9,15-16H,10H2,1-2H3
InChIKeyOCIVCTXHIMNZMK-UHFFFAOYSA-N
XLogP2.45
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 51982240
(2R)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052659
methyl 4-[1-(furan-2-ylmethyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3287623
(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
(2S)-1-(furan-2-ylmethyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 7101882
1-(furan-2-ylmethyl)-3-[(4-methylphenyl)methyl]urea
CID 17399631
3-acetyl-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 565942
1-(furan-2-ylmethyl)-5-(4-methylphenyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 56725133
(4E)-5-[4-(dimethylamino)phenyl]-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6283105
(2S)-2-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052654
[2-[4-(dimethylazaniumyl)phenyl]-1-(furan-2-ylmethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4612346

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 5053036) is 4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione is CC(=O)C1C(=O)C(=O)N(Cc2ccco2)C1c1ccc(C)cc1.
What is the InChIKey of 4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is OCIVCTXHIMNZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-11-5-7-13(8-6-11)16-15(12(2)20)17(21)18(22)19(16)10-14-4-3-9-23-14/h3-9,15-16H,10H2,1-2H3.
What are the key properties of 4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione?
4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 311.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(furan-2-ylmethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5053036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).