4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile

C21H20N2O4 — CID 108659485

IUPAC4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
SMILESCc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(C#N)cc2)o1
InChIInChI=1S/C21H20N2O4/c1-12-5-10-15(27-12)17-16(19(25)21(2,3)4)18(24)20(26)23(17)14-8-6-13(11-22)7-9-14/h5-10,17,24H,1-4H3
InChIKeyCTHGVBXATGZHQN-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.97
Rot. Bonds3

About 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile

4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile (PubChem CID 108659485) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
PubChem CID108659485
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile
SMILESCc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(C#N)cc2)o1
InChIInChI=1S/C21H20N2O4/c1-12-5-10-15(27-12)17-16(19(25)21(2,3)4)18(24)20(26)23(17)14-8-6-13(11-22)7-9-14/h5-10,17,24H,1-4H3
InChIKeyCTHGVBXATGZHQN-UHFFFAOYSA-N
XLogP3.97
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-phenyl-2H-pyrrol-5-one
CID 108658876
1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108659050
1-(2,3-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108658789
1-(2,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108658702
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyphenyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108659224
1-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108659746
4-hydroxy-1-(4-methoxyphenyl)-2-(5-methylfuran-2-yl)-3-propanoyl-2H-pyrrol-5-one
CID 108658530
1-(4-ethylphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108658355
3-(2,2-dimethylpropanoyl)-1-(4-ethoxyphenyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 108654383
1-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 108654730
4-[4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-3-propanoyl-2H-pyrrol-1-yl]benzenesulfonamide
CID 108686176
3-(furan-2-carbonyl)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108659143

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile (CID 108659485) is 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile is Cc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(C#N)cc2)o1.
What is the InChIKey of 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?
The InChIKey is CTHGVBXATGZHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-5-10-15(27-12)17-16(19(25)21(2,3)4)18(24)20(26)23(17)14-8-6-13(11-22)7-9-14/h5-10,17,24H,1-4H3.
What are the key properties of 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile?
4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile has a molecular weight of 364.40 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-5-oxo-2H-pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 108659485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).