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

C25H28N2O5 — CID 108706410

IUPAC2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
SMILESCN(C)c1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C25H28N2O5/c1-25(2,3)23(31)20-21(16-8-12-17(13-9-16)26(4)5)27(24(32)22(20)30)18-10-6-15(7-11-18)14-19(28)29/h6-13,21,30H,14H2,1-5H3,(H,28,29)
InChIKeyJGJFAFOWDNJANV-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.89
Rot. Bonds6

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

2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid (PubChem CID 108706410) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
PubChem CID108706410
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
SMILESCN(C)c1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C25H28N2O5/c1-25(2,3)23(31)20-21(16-8-12-17(13-9-16)26(4)5)27(24(32)22(20)30)18-10-6-15(7-11-18)14-19(28)29/h6-13,21,30H,14H2,1-5H3,(H,28,29)
InChIKeyJGJFAFOWDNJANV-UHFFFAOYSA-N
XLogP3.89
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
CID 108683567
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-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108588942
2-(4-tert-butylphenyl)-1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108717260
1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108697226
1-(4-tert-butylphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108705734
2-[4-[(3E)-3-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-2-[4-(dimethylamino)phenyl]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108706418
2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108581009
1-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638973
2-[4-[(3Z)-2-[4-(dimethylamino)phenyl]-3-[hydroxy(naphthalen-1-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108706395
1-[4-(dimethylamino)phenyl]-4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108679665

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid (CID 108706410) is 2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid is CN(C)c1ccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid?
The InChIKey is JGJFAFOWDNJANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-25(2,3)23(31)20-21(16-8-12-17(13-9-16)26(4)5)27(24(32)22(20)30)18-10-6-15(7-11-18)14-19(28)29/h6-13,21,30H,14H2,1-5H3,(H,28,29).
What are the key properties of 2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid?
2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid has a molecular weight of 436.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(dimethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108706410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).