3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one

C21H19F2NO4 — CID 46864406

IUPAC3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H19F2NO4/c1-13(25)17-18(15-7-9-16(10-8-15)28-21(22)23)24(20(27)19(17)26)12-11-14-5-3-2-4-6-14/h2-10,18,21,26H,11-12H2,1H3
InChIKeyZIEJXXNOFFSHIE-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.82
Rot. Bonds7

About 3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one

3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one (PubChem CID 46864406) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is 3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
PubChem CID46864406
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H19F2NO4/c1-13(25)17-18(15-7-9-16(10-8-15)28-21(22)23)24(20(27)19(17)26)12-11-14-5-3-2-4-6-14/h2-10,18,21,26H,11-12H2,1H3
InChIKeyZIEJXXNOFFSHIE-UHFFFAOYSA-N
XLogP3.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 43859779
2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 43859993
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1153133
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2-phenyl-3-propanoyl-2H-pyrrol-5-one
CID 108599239
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108599242
4-hydroxy-2-(4-methoxyphenyl)-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3694971
1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108599499
3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate
CID 6922872
3-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 7385645
3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
(2R)-3-acetyl-1-(3-ethoxypropyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 95166845

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one (CID 46864406) is 3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(OC(F)F)cc1.
What is the InChIKey of 3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one?
The InChIKey is ZIEJXXNOFFSHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-13(25)17-18(15-7-9-16(10-8-15)28-21(22)23)24(20(27)19(17)26)12-11-14-5-3-2-4-6-14/h2-10,18,21,26H,11-12H2,1H3.
What are the key properties of 3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one?
3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one has a molecular weight of 387.38 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 46864406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).