(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

C22H22FNO5 — CID 1153217

IUPAC(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2F)cc1OC
InChIInChI=1S/C22H22FNO5/c1-13(25)19-20(15-6-4-5-7-16(15)23)24(22(27)21(19)26)11-10-14-8-9-17(28-2)18(12-14)29-3/h4-9,12,20,26H,10-11H2,1-3H3/t20-/m0/s1
InChIKeyCPJAPCLJZGLIJX-FQEVSTJZSA-N
MW399.42 g/mol
LogP3.37
Rot. Bonds7

About (2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 1153217) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is (2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID1153217
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Name(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2F)cc1OC
InChIInChI=1S/C22H22FNO5/c1-13(25)19-20(15-6-4-5-7-16(15)23)24(22(27)21(19)26)11-10-14-8-9-17(28-2)18(12-14)29-3/h4-9,12,20,26H,10-11H2,1-3H3/t20-/m0/s1
InChIKeyCPJAPCLJZGLIJX-FQEVSTJZSA-N
XLogP3.37
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1153133
(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073057
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 1153281
(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 94073499
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 648095
3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 3145976
(2R)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274460
(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274462
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1153373
2-[(2R)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
CID 6943623
4-[3-acetyl-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
CID 3265466
(2R)-3-(cyclopropanecarbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 27371072

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (CID 1153217) is (2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2F)cc1OC.
What is the InChIKey of (2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is CPJAPCLJZGLIJX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22FNO5/c1-13(25)19-20(15-6-4-5-7-16(15)23)24(22(27)21(19)26)11-10-14-8-9-17(28-2)18(12-14)29-3/h4-9,12,20,26H,10-11H2,1-3H3/t20-/m0/s1.
What are the key properties of (2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 399.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 1153217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).