3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one

C25H29NO5 — CID 108689213

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H29NO5/c1-25(2,3)23(28)20-21(17-8-12-19(31-5)13-9-17)26(24(29)22(20)27)15-14-16-6-10-18(30-4)11-7-16/h6-13,21,27H,14-15H2,1-5H3
InChIKeyGHZDIZQVZKQOGF-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.26
Rot. Bonds7

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one (PubChem CID 108689213) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
PubChem CID108689213
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H29NO5/c1-25(2,3)23(28)20-21(17-8-12-19(31-5)13-9-17)26(24(29)22(20)27)15-14-16-6-10-18(30-4)11-7-16/h6-13,21,27H,14-15H2,1-5H3
InChIKeyGHZDIZQVZKQOGF-UHFFFAOYSA-N
XLogP4.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-3-propanoyl-2H-pyrrol-5-one
CID 108689215
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108694818
methyl 4-[[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108697313
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3-propanoyl-2H-pyrrol-5-one
CID 108599239
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108599242
[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate
CID 108663558
3-(2,2-dimethylpropanoyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108612408
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one
CID 108705193
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108635843
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3281088
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
CID 108719190
4-hydroxy-2-(4-methoxyphenyl)-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3694971

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one (CID 108689213) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one?
The InChIKey is GHZDIZQVZKQOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-25(2,3)23(28)20-21(17-8-12-19(31-5)13-9-17)26(24(29)22(20)27)15-14-16-6-10-18(30-4)11-7-16/h6-13,21,27H,14-15H2,1-5H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one has a molecular weight of 423.51 g/mol, XLogP of 4.26, 7 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-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108689213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).