3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one

C22H24FNO4 — CID 108609775

IUPAC3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
SMILESCc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2CCc2ccc(F)cc2)o1
InChIInChI=1S/C22H24FNO4/c1-13-5-10-16(28-13)18-17(20(26)22(2,3)4)19(25)21(27)24(18)12-11-14-6-8-15(23)9-7-14/h5-10,18,25H,11-12H2,1-4H3
InChIKeyWDHUYIRCCRMGIM-UHFFFAOYSA-N
MW385.44 g/mol
LogP4.28
Rot. Bonds5

About 3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one (PubChem CID 108609775) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
PubChem CID108609775
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
SMILESCc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2CCc2ccc(F)cc2)o1
InChIInChI=1S/C22H24FNO4/c1-13-5-10-16(28-13)18-17(20(26)22(2,3)4)19(25)21(27)24(18)12-11-14-6-8-15(23)9-7-14/h5-10,18,25H,11-12H2,1-4H3
InChIKeyWDHUYIRCCRMGIM-UHFFFAOYSA-N
XLogP4.28
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108660323
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108609795
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
CID 108689213
3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108643422
1-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108659746
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108691650
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-phenyl-2H-pyrrol-5-one
CID 108658876
(2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1284533
1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108599499
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108609790
1-butyl-4-hydroxy-3-(3-methylbutanoyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108660547
(2S)-2-(4-fluorophenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7182905

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one (CID 108609775) is 3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one is Cc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2CCc2ccc(F)cc2)o1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?
The InChIKey is WDHUYIRCCRMGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-13-5-10-16(28-13)18-17(20(26)22(2,3)4)19(25)21(27)24(18)12-11-14-6-8-15(23)9-7-14/h5-10,18,25H,11-12H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one has a molecular weight of 385.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 108609775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).