3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one

C22H31NO4 — CID 108635843

IUPAC3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
SMILESCCCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(OCC)cc1
InChIInChI=1S/C22H31NO4/c1-6-8-9-14-23-18(15-10-12-16(13-11-15)27-7-2)17(19(24)21(23)26)20(25)22(3,4)5/h10-13,18,24H,6-9,14H2,1-5H3
InChIKeyHVGWDOTYNSIQEF-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.59
Rot. Bonds8

About 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one (PubChem CID 108635843) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
PubChem CID108635843
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
SMILESCCCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(OCC)cc1
InChIInChI=1S/C22H31NO4/c1-6-8-9-14-23-18(15-10-12-16(13-11-15)27-7-2)17(19(24)21(23)26)20(25)22(3,4)5/h10-13,18,24H,6-9,14H2,1-5H3
InChIKeyHVGWDOTYNSIQEF-UHFFFAOYSA-N
XLogP4.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate
CID 108663558
3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one
CID 51138457
2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108635790
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620869
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
1-cyclopentyl-3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108635930
3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108636356
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-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108674635
1-butyl-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108627882
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108618028

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one (CID 108635843) is 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one is CCCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(OCC)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one?
The InChIKey is HVGWDOTYNSIQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-6-8-9-14-23-18(15-10-12-16(13-11-15)27-7-2)17(19(24)21(23)26)20(25)22(3,4)5/h10-13,18,24H,6-9,14H2,1-5H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one has a molecular weight of 373.49 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one is sourced from PubChem (CID 108635843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).