4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one

C20H27NO4 — CID 108648628

IUPAC4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
SMILESCCCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccc(O)c1
InChIInChI=1S/C20H27NO4/c1-4-5-6-10-21-18(14-8-7-9-15(22)12-14)17(19(24)20(21)25)16(23)11-13(2)3/h7-9,12-13,18,22,24H,4-6,10-11H2,1-3H3
InChIKeyJPBCWFOAMVIFMM-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.89
Rot. Bonds8

About 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one

4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one (PubChem CID 108648628) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
PubChem CID108648628
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
SMILESCCCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccc(O)c1
InChIInChI=1S/C20H27NO4/c1-4-5-6-10-21-18(14-8-7-9-15(22)12-14)17(19(24)20(21)25)16(23)11-13(2)3/h7-9,12-13,18,22,24H,4-6,10-11H2,1-3H3
InChIKeyJPBCWFOAMVIFMM-UHFFFAOYSA-N
XLogP3.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108613971
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108605525
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108647473
4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108647386
1-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108665181
2-(2-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108646006
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
1-(3,5-dichlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681837
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108619946
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-pentyl-2H-pyrrol-5-one
CID 108648601
4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108643985
1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681489

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one (CID 108648628) is 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one is CCCCCN1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccc(O)c1.
What is the InChIKey of 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one?
The InChIKey is JPBCWFOAMVIFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-4-5-6-10-21-18(14-8-7-9-15(22)12-14)17(19(24)20(21)25)16(23)11-13(2)3/h7-9,12-13,18,22,24H,4-6,10-11H2,1-3H3.
What are the key properties of 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one?
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one has a molecular weight of 345.44 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one is sourced from PubChem (CID 108648628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).