3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one

C21H29NO5 — CID 108636356

IUPAC3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(OCC)c(OC)c1
InChIInChI=1S/C21H29NO5/c1-7-11-22-17(13-9-10-14(27-8-2)15(12-13)26-6)16(18(23)20(22)25)19(24)21(3,4)5/h9-10,12,17,23H,7-8,11H2,1-6H3
InChIKeyLATVXUKOXPEHDD-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.81
Rot. Bonds7

About 3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one (PubChem CID 108636356) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
PubChem CID108636356
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(OCC)c(OC)c1
InChIInChI=1S/C21H29NO5/c1-7-11-22-17(13-9-10-14(27-8-2)15(12-13)26-6)16(18(23)20(22)25)19(24)21(3,4)5/h9-10,12,17,23H,7-8,11H2,1-6H3
InChIKeyLATVXUKOXPEHDD-UHFFFAOYSA-N
XLogP3.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620869
1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
CID 108611862
1-[3-(dimethylamino)propyl]-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108693286
2-(3-ethoxy-4-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108615487
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108641581
3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108643422
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108635843
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-3-propanoyl-1-propyl-2H-pyrrol-5-one
CID 108703194
[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate
CID 108663558
3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108668287
2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(2-piperidin-1-ylethyl)-2H-pyrrol-5-one
CID 75793248
4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(3-methylbutanoyl)-1-propyl-2H-pyrrol-5-one
CID 108664085

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one (CID 108636356) is 3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(OCC)c(OC)c1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The InChIKey is LATVXUKOXPEHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-7-11-22-17(13-9-10-14(27-8-2)15(12-13)26-6)16(18(23)20(22)25)19(24)21(3,4)5/h9-10,12,17,23H,7-8,11H2,1-6H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one has a molecular weight of 375.47 g/mol, XLogP of 3.81, 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)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108636356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).