2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one

C26H30FNO3 — CID 108691650

IUPAC2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccc(F)cc2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H30FNO3/c1-25(2,3)18-11-9-17(10-12-18)21-20(23(30)26(4,5)6)22(29)24(31)28(21)15-16-7-13-19(27)14-8-16/h7-14,21,29H,15H2,1-6H3
InChIKeyZXXKPDNNLRFGEJ-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.63
Rot. Bonds4

About 2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108691650) has the molecular formula C26H30FNO3 and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID108691650
Molecular FormulaC26H30FNO3
Molecular Weight423.53 g/mol
Exact Mass423.22
IUPAC Name2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccc(F)cc2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H30FNO3/c1-25(2,3)18-11-9-17(10-12-18)21-20(23(30)26(4,5)6)22(29)24(31)28(21)15-16-7-13-19(27)14-8-16/h7-14,21,29H,15H2,1-6H3
InChIKeyZXXKPDNNLRFGEJ-UHFFFAOYSA-N
XLogP5.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1284533
3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108643422
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620869
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108694818
2-(4-tert-butylphenyl)-1-[(2,5-dimethylphenyl)methyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108719602
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108583299
methyl 4-[[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108697313
1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108640971
3-acetyl-1-[(3,5-dichlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 10294013
(2R)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 981031
2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108695406
2-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108711310

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one (CID 108691650) is 2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one is CC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccc(F)cc2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is ZXXKPDNNLRFGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3/c1-25(2,3)18-11-9-17(10-12-18)21-20(23(30)26(4,5)6)22(29)24(31)28(21)15-16-7-13-19(27)14-8-16/h7-14,21,29H,15H2,1-6H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 423.53 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108691650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).