3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one

C23H22F3NO5 — CID 58365848

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F3NO5/c1-22(2,3)20(29)17-18(15-7-5-6-8-16(15)31-4)27(21(30)19(17)28)13-9-11-14(12-10-13)32-23(24,25)26/h5-12,18,28H,1-4H3
InChIKeyQNUDOMIAXYESHY-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.11
Rot. Bonds5

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 58365848) has the molecular formula C23H22F3NO5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
PubChem CID58365848
Molecular FormulaC23H22F3NO5
Molecular Weight449.43 g/mol
Exact Mass449.15
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F3NO5/c1-22(2,3)20(29)17-18(15-7-5-6-8-16(15)31-4)27(21(30)19(17)28)13-9-11-14(12-10-13)32-23(24,25)26/h5-12,18,28H,1-4H3
InChIKeyQNUDOMIAXYESHY-UHFFFAOYSA-N
XLogP5.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108614301
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(4-propylphenyl)-2H-pyrrol-5-one
CID 58365728
3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 58365710
(2R)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 780391
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]phenyl]-2H-pyrrol-5-one
CID 145485483
1-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108578726
4-hydroxy-2-(2-methoxyphenyl)-3-(3-methylbutanoyl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108667858
1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 58045266
4-hydroxy-3-(3-hydroxy-2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 58044919
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584249
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108614622
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-oxopropoxy)phenyl]-1-(4-thiophen-3-ylphenyl)-2H-pyrrol-5-one
CID 58365364

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (CID 58365848) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The InChIKey is QNUDOMIAXYESHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO5/c1-22(2,3)20(29)17-18(15-7-5-6-8-16(15)31-4)27(21(30)19(17)28)13-9-11-14(12-10-13)32-23(24,25)26/h5-12,18,28H,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 449.43 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 58365848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).