1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

C22H23NO5 — CID 43860013

IUPAC1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(O)cc1O
InChIInChI=1S/C22H23NO5/c1-13(2)10-18(26)19-20(16-9-8-15(24)11-17(16)25)23(22(28)21(19)27)12-14-6-4-3-5-7-14/h3-9,11,13,20,24-25,27H,10,12H2,1-2H3
InChIKeyFLVYUTSWPLSCAA-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.61
Rot. Bonds6

About 1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one

1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 43860013) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID43860013
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(O)cc1O
InChIInChI=1S/C22H23NO5/c1-13(2)10-18(26)19-20(16-9-8-15(24)11-17(16)25)23(22(28)21(19)27)12-14-6-4-3-5-7-14/h3-9,11,13,20,24-25,27H,10,12H2,1-2H3
InChIKeyFLVYUTSWPLSCAA-UHFFFAOYSA-N
XLogP3.61
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminoethyl)-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 43859878
1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 5143683
1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4692036
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108605525
1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 4278622
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108583299
ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate
CID 108694483
4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108712346
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
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108648628
2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 43859993

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 43860013) is 1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(O)cc1O.
What is the InChIKey of 1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is FLVYUTSWPLSCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13(2)10-18(26)19-20(16-9-8-15(24)11-17(16)25)23(22(28)21(19)27)12-14-6-4-3-5-7-14/h3-9,11,13,20,24-25,27H,10,12H2,1-2H3.
What are the key properties of 1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 381.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(2,4-dihydroxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 43860013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).