3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C26H31NO4 — CID 108674635

IUPAC3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H31NO4/c1-7-31-20-14-10-18(11-15-20)22-21(24(29)26(4,5)6)23(28)25(30)27(22)19-12-8-17(9-13-19)16(2)3/h8-16,22,28H,7H2,1-6H3
InChIKeyJCWNIMHKMCBHDK-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.72
Rot. Bonds6

About 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108674635) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
PubChem CID108674635
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C26H31NO4/c1-7-31-20-14-10-18(11-15-20)22-21(24(29)26(4,5)6)23(28)25(30)27(22)19-12-8-17(9-13-19)16(2)3/h8-16,22,28H,7H2,1-6H3
InChIKeyJCWNIMHKMCBHDK-UHFFFAOYSA-N
XLogP5.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxyphenyl)-4-hydroxy-3-propanoyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679927
2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108674640
1,2-bis(4-ethoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108674898
3-(2,2-dimethylpropanoyl)-1-(4-ethoxyphenyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 108654383
(2R)-2-(4-ethoxyphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 95052535
2-(4-ethoxyphenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108594942
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108635843
1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108697226
1-cyclopentyl-3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108635930
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108581897
2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
CID 108683567
1-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638973

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 108674635) is 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is JCWNIMHKMCBHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-7-31-20-14-10-18(11-15-20)22-21(24(29)26(4,5)6)23(28)25(30)27(22)19-12-8-17(9-13-19)16(2)3/h8-16,22,28H,7H2,1-6H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 421.54 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108674635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).