3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one

C21H29NO5 — CID 108618028

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
SMILESCC(C)OCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(O)cc1
InChIInChI=1S/C21H29NO5/c1-13(2)27-12-6-11-22-17(14-7-9-15(23)10-8-14)16(18(24)20(22)26)19(25)21(3,4)5/h7-10,13,17,23-24H,6,11-12H2,1-5H3
InChIKeyUUNZMKCIZILPKT-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.52
Rot. Bonds7

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one (PubChem CID 108618028) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
PubChem CID108618028
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
SMILESCC(C)OCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(O)cc1
InChIInChI=1S/C21H29NO5/c1-13(2)27-12-6-11-22-17(14-7-9-15(23)10-8-14)16(18(24)20(22)26)19(25)21(3,4)5/h7-10,13,17,23-24H,6,11-12H2,1-5H3
InChIKeyUUNZMKCIZILPKT-UHFFFAOYSA-N
XLogP3.52
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one
CID 108618033
4-hydroxy-2-(4-hydroxyphenyl)-1-(3-methoxypropyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108617473
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108635843
3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 51051756
(2S)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 95247228
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620869
2-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108600568
3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108643422
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108641581
1-[3-(dimethylamino)propyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108640349
[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate
CID 108663558
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
CID 108689213

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one (CID 108618028) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one is CC(C)OCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(O)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one?
The InChIKey is UUNZMKCIZILPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-13(2)27-12-6-11-22-17(14-7-9-15(23)10-8-14)16(18(24)20(22)26)19(25)21(3,4)5/h7-10,13,17,23-24H,6,11-12H2,1-5H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one has a molecular weight of 375.47 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 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-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108618028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).