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

C21H21NO5 — CID 108647386

IUPAC4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccccc2O)C1c1cccc(O)c1
InChIInChI=1S/C21H21NO5/c1-12(2)10-17(25)18-19(13-6-5-7-14(23)11-13)22(21(27)20(18)26)15-8-3-4-9-16(15)24/h3-9,11-12,19,23-24,26H,10H2,1-2H3
InChIKeyCTLLNSHSAISHMY-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.61
Rot. Bonds5

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

4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108647386) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID108647386
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccccc2O)C1c1cccc(O)c1
InChIInChI=1S/C21H21NO5/c1-12(2)10-17(25)18-19(13-6-5-7-14(23)11-13)22(21(27)20(18)26)15-8-3-4-9-16(15)24/h3-9,11-12,19,23-24,26H,10H2,1-2H3
InChIKeyCTLLNSHSAISHMY-UHFFFAOYSA-N
XLogP3.61
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108647473
1-(2,4-difluorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108605351
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-(2,3-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638815
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108682185
1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681489
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108648628
ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682011
4-hydroxy-1-(2-hydroxyphenyl)-2-(2-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108579072
4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108582777
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108605525

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108647386) is 4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(c2ccccc2O)C1c1cccc(O)c1.
What is the InChIKey of 4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is CTLLNSHSAISHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-12(2)10-17(25)18-19(13-6-5-7-14(23)11-13)22(21(27)20(18)26)15-8-3-4-9-16(15)24/h3-9,11-12,19,23-24,26H,10H2,1-2H3.
What are the key properties of 4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 367.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108647386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).