3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one

C24H19F3N2O5 — CID 162558801

IUPAC3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
SMILESCCCC(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H19F3N2O5/c1-2-5-18(30)20-21(16-6-3-4-7-19(16)34-24(25,26)27)29(23(32)22(20)31)15-10-8-14(9-11-15)17-12-13-33-28-17/h3-4,6-13,21,31H,2,5H2,1H3
InChIKeyBBKXICKEZKVMQX-UHFFFAOYSA-N
MW472.42 g/mol
LogP5.51
Rot. Bonds7

About 3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one

3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 162558801) has the molecular formula C24H19F3N2O5 and a molecular weight of 472.42 g/mol. Its IUPAC name is 3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
PubChem CID162558801
Molecular FormulaC24H19F3N2O5
Molecular Weight472.42 g/mol
Exact Mass472.12
IUPAC Name3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
SMILESCCCC(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OC(F)(F)F
InChIInChI=1S/C24H19F3N2O5/c1-2-5-18(30)20-21(16-6-3-4-7-19(16)34-24(25,26)27)29(23(32)22(20)31)15-10-8-14(9-11-15)17-12-13-33-28-17/h3-4,6-13,21,31H,2,5H2,1H3
InChIKeyBBKXICKEZKVMQX-UHFFFAOYSA-N
XLogP5.51
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-hydroxy-2-[2-(2-methoxyethoxy)phenyl]-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 58365902
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 58365829
methyl 2-[2-[3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-5-oxo-2H-pyrrol-2-yl]phenoxy]acetate
CID 58365321
4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808211
4-hydroxy-3-(2-methylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(propan-2-yloxymethyl)phenyl]-2H-pyrrol-5-one
CID 58365440
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(methoxymethyl)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 58045348
4-hydroxy-3-(2-methylpropanoyl)-1-[4-(5-methylthiophen-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 58366143
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 58365848
(2R)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 780391
1-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108578726
3-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 58365710

Frequently Asked Questions

What is the IUPAC name of 3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one (CID 162558801) is 3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is CCCC(=O)C1=C(O)C(=O)N(c2ccc(-c3ccon3)cc2)C1c1ccccc1OC(F)(F)F.
What is the InChIKey of 3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
The InChIKey is BBKXICKEZKVMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O5/c1-2-5-18(30)20-21(16-6-3-4-7-19(16)34-24(25,26)27)29(23(32)22(20)31)15-10-8-14(9-11-15)17-12-13-33-28-17/h3-4,6-13,21,31H,2,5H2,1H3.
What are the key properties of 3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one?
3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 472.42 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoyl-4-hydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]-2-[2-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 162558801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).