1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one

C21H23NO4 — CID 108653687

IUPAC1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
SMILESCc1cc(C)cc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccco2)c1
InChIInChI=1S/C21H23NO4/c1-12-9-13(2)11-14(10-12)22-17(15-7-6-8-26-15)16(18(23)20(22)25)19(24)21(3,4)5/h6-11,17,23H,1-5H3
InChIKeyVTQOHQODTVWDLB-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.41
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one

1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108653687) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108653687
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
SMILESCc1cc(C)cc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccco2)c1
InChIInChI=1S/C21H23NO4/c1-12-9-13(2)11-14(10-12)22-17(15-7-6-8-26-15)16(18(23)20(22)25)19(24)21(3,4)5/h6-11,17,23H,1-5H3
InChIKeyVTQOHQODTVWDLB-UHFFFAOYSA-N
XLogP4.41
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylphenyl)-2-(furan-2-yl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108653689
1-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 108654730
3-(2,2-dimethylpropanoyl)-1-(4-ethoxyphenyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 108654383
1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108600881
(2R)-1-(3H-benzimidazol-5-yl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 129391658
1-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 108608818
3-(2,2-dimethylpropanoyl)-1-(6-fluoro-1H-benzimidazol-2-yl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 108608905
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-phenyl-2H-pyrrol-5-one
CID 108658876
1-(3,5-dimethoxyphenyl)-3-(furan-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 108606831
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108632634
2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108654648
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108653797

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one (CID 108653687) is 1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one is Cc1cc(C)cc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccco2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is VTQOHQODTVWDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-12-9-13(2)11-14(10-12)22-17(15-7-6-8-26-15)16(18(23)20(22)25)19(24)21(3,4)5/h6-11,17,23H,1-5H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one?
1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 353.42 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108653687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).