4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

C22H20F3NO4 — CID 108682185

IUPAC4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)C1c1cccc(O)c1
InChIInChI=1S/C22H20F3NO4/c1-12(2)9-17(28)18-19(13-5-3-8-16(27)10-13)26(21(30)20(18)29)15-7-4-6-14(11-15)22(23,24)25/h3-8,10-12,19,27,29H,9H2,1-2H3
InChIKeyDPAULXGQXKRDPU-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.93
Rot. Bonds5

About 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 108682185) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
PubChem CID108682185
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)C1c1cccc(O)c1
InChIInChI=1S/C22H20F3NO4/c1-12(2)9-17(28)18-19(13-5-3-8-16(27)10-13)26(21(30)20(18)29)15-7-4-6-14(11-15)22(23,24)25/h3-8,10-12,19,27,29H,9H2,1-2H3
InChIKeyDPAULXGQXKRDPU-UHFFFAOYSA-N
XLogP4.93
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-phenyl-2H-pyrrol-5-one
CID 108647473
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
4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108647386
3-acetyl-4-hydroxy-2-phenyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 5236060
ethyl 4-[4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682011
1-[4-(diethylamino)phenyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108681489
1-(2,4-difluorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108605351
4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108616567
1-(3-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108721171
4-hydroxy-3-(3-methylbutanoyl)-1-phenyl-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 108712581
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108648628

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 108682185) is 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)C1c1cccc(O)c1.
What is the InChIKey of 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is DPAULXGQXKRDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-12(2)9-17(28)18-19(13-5-3-8-16(27)10-13)26(21(30)20(18)29)15-7-4-6-14(11-15)22(23,24)25/h3-8,10-12,19,27,29H,9H2,1-2H3.
What are the key properties of 4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 419.40 g/mol, XLogP of 4.93, 5 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-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108682185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).