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

C22H22FNO4 — CID 108583299

IUPAC1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccc(F)cc2)C1c1ccc(O)cc1
InChIInChI=1S/C22H22FNO4/c1-13(2)11-18(26)19-20(15-5-9-17(25)10-6-15)24(22(28)21(19)27)12-14-3-7-16(23)8-4-14/h3-10,13,20,25,27H,11-12H2,1-2H3
InChIKeySMIGGUWVQPUFPK-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.04
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108583299) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID108583299
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccc(F)cc2)C1c1ccc(O)cc1
InChIInChI=1S/C22H22FNO4/c1-13(2)11-18(26)19-20(15-5-9-17(25)10-6-15)24(22(28)21(19)27)12-14-3-7-16(23)8-4-14/h3-10,13,20,25,27H,11-12H2,1-2H3
InChIKeySMIGGUWVQPUFPK-UHFFFAOYSA-N
XLogP4.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108605525
2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 43859993
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108583313
1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4692036
1,2-bis(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108642175
1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 4278622
1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108640971
1-(4-ethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108600973
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108691650
2-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108711310
ethyl 4-[[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-phenyl-2H-pyrrol-1-yl]methyl]benzoate
CID 108694483
(2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1284533

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108583299) is 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccc(F)cc2)C1c1ccc(O)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is SMIGGUWVQPUFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-13(2)11-18(26)19-20(15-5-9-17(25)10-6-15)24(22(28)21(19)27)12-14-3-7-16(23)8-4-14/h3-10,13,20,25,27H,11-12H2,1-2H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 383.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108583299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).