2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid

C25H27NO5 — CID 108683567

IUPAC2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
SMILESCCc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C25H27NO5/c1-5-15-6-10-17(11-7-15)21-20(23(30)25(2,3)4)22(29)24(31)26(21)18-12-8-16(9-13-18)14-19(27)28/h6-13,21,29H,5,14H2,1-4H3,(H,27,28)
InChIKeyHNGARGGNVKARAJ-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.39
Rot. Bonds6

About 2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid

2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid (PubChem CID 108683567) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
PubChem CID108683567
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
SMILESCCc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C25H27NO5/c1-5-15-6-10-17(11-7-15)21-20(23(30)25(2,3)4)22(29)24(31)26(21)18-12-8-16(9-13-18)14-19(27)28/h6-13,21,29H,5,14H2,1-4H3,(H,27,28)
InChIKeyHNGARGGNVKARAJ-UHFFFAOYSA-N
XLogP4.39
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
CID 108706410
2-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-1-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108710264
methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate
CID 108669244
1-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638973
propyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]benzoate
CID 108678374
1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638384
methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate
CID 108681919
1-(4-ethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108600973
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108674635
1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108697226
1-(4-ethylphenyl)-4-hydroxy-2-(5-methylfuran-2-yl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108658355
3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
CID 108649378

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid (CID 108683567) is 2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid is CCc1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid?
The InChIKey is HNGARGGNVKARAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-5-15-6-10-17(11-7-15)21-20(23(30)25(2,3)4)22(29)24(31)26(21)18-12-8-16(9-13-18)14-19(27)28/h6-13,21,29H,5,14H2,1-4H3,(H,27,28).
What are the key properties of 2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid?
2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid has a molecular weight of 421.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108683567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).