[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate

C20H25NO5 — CID 108663558

IUPAC[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate
SMILESCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C20H25NO5/c1-6-11-21-16(13-7-9-14(10-8-13)26-12(2)22)15(17(23)19(21)25)18(24)20(3,4)5/h7-10,16,23H,6,11H2,1-5H3
InChIKeyTXEKPQWNUOTHCB-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.33
Rot. Bonds5

About [4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate

[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate (PubChem CID 108663558) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is [4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate
PubChem CID108663558
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate
SMILESCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(OC(C)=O)cc1
InChIInChI=1S/C20H25NO5/c1-6-11-21-16(13-7-9-14(10-8-13)26-12(2)22)15(17(23)19(21)25)18(24)20(3,4)5/h7-10,16,23H,6,11H2,1-5H3
InChIKeyTXEKPQWNUOTHCB-UHFFFAOYSA-N
XLogP3.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108635843
[4-(1-butyl-4-hydroxy-5-oxo-3-propanoyl-2H-pyrrol-2-yl)phenyl] acetate
CID 108663473
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-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108636356
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108694818
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108618028
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-methoxyethyl)-2-[4-[(4-methylphenyl)methoxy]phenyl]-2H-pyrrol-5-one
CID 108705193
2-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108600568
1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634795

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate?
The IUPAC name of [4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate (CID 108663558) is [4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate?
The canonical SMILES for [4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate is CCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate?
The InChIKey is TXEKPQWNUOTHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-6-11-21-16(13-7-9-14(10-8-13)26-12(2)22)15(17(23)19(21)25)18(24)20(3,4)5/h7-10,16,23H,6,11H2,1-5H3.
What are the key properties of [4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate?
[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate has a molecular weight of 359.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate is sourced from PubChem (CID 108663558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).