3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one

C26H31NO5 — CID 108705193

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(OCc2ccc(C)cc2)cc1
InChIInChI=1S/C26H31NO5/c1-17-6-8-18(9-7-17)16-32-20-12-10-19(11-13-20)22-21(24(29)26(2,3)4)23(28)25(30)27(22)14-15-31-5/h6-13,22,28H,14-16H2,1-5H3
InChIKeyGRKJMSFSJOLTSR-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.53
Rot. Bonds8

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one (PubChem CID 108705193) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one
PubChem CID108705193
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(OCc2ccc(C)cc2)cc1
InChIInChI=1S/C26H31NO5/c1-17-6-8-18(9-7-17)16-32-20-12-10-19(11-13-20)22-21(24(29)26(2,3)4)23(28)25(30)27(22)14-15-31-5/h6-13,22,28H,14-16H2,1-5H3
InChIKeyGRKJMSFSJOLTSR-UHFFFAOYSA-N
XLogP4.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
CID 108689213
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108635843
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108690298
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
CID 108705137
[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate
CID 108663558
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108694818
4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857224
4-hydroxy-1-(2-methoxyethyl)-3-(2-methylpropanoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 108636016
3-(5-bromo-1-benzofuran-2-carbonyl)-2-[4-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108705390
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-[4-[(4-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
CID 108705218
4-hydroxy-1-(2-methoxyethyl)-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108612096
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxypropyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108660323

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one (CID 108705193) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one is COCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(OCc2ccc(C)cc2)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one?
The InChIKey is GRKJMSFSJOLTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-17-6-8-18(9-7-17)16-32-20-12-10-19(11-13-20)22-21(24(29)26(2,3)4)23(28)25(30)27(22)14-15-31-5/h6-13,22,28H,14-16H2,1-5H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one has a molecular weight of 437.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108705193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).