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

C26H23F2NO4 — CID 94073499

IUPAC(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(c3ccc(F)cc3)[C@@H]2c2ccccc2F)cc1OC
InChIInChI=1S/C26H23F2NO4/c1-32-21-12-7-16(15-22(21)33-2)13-14-29-24(19-5-3-4-6-20(19)28)23(25(30)26(29)31)17-8-10-18(27)11-9-17/h3-12,15,24,30H,13-14H2,1-2H3/t24-/m0/s1
InChIKeyWARYMPCLGMRSEH-DEOSSOPVSA-N
MW451.47 g/mol
LogP5.08
Rot. Bonds7

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

(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 94073499) has the molecular formula C26H23F2NO4 and a molecular weight of 451.47 g/mol. Its IUPAC name is (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID94073499
Molecular FormulaC26H23F2NO4
Molecular Weight451.47 g/mol
Exact Mass451.16
IUPAC Name(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(c3ccc(F)cc3)[C@@H]2c2ccccc2F)cc1OC
InChIInChI=1S/C26H23F2NO4/c1-32-21-12-7-16(15-22(21)33-2)13-14-29-24(19-5-3-4-6-20(19)28)23(25(30)26(29)31)17-8-10-18(27)11-9-17/h3-12,15,24,30H,13-14H2,1-2H3/t24-/m0/s1
InChIKeyWARYMPCLGMRSEH-DEOSSOPVSA-N
XLogP5.08
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073057
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1153217
(2R)-2-(2-bromophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073075
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774092
methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-5-oxo-3-phenyl-2H-pyrrol-2-yl]benzoate
CID 50774303
(5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1153373
3-(4-chlorophenyl)-2-(2-fluorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 50743717
(2S)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072902
(2R)-2-(2-fluorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94071792
(2R)-3-(cyclopropanecarbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 27371072
(2S)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 51982049
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1153133

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (CID 94073499) is (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(c3ccc(F)cc3)[C@@H]2c2ccccc2F)cc1OC.
What is the InChIKey of (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is WARYMPCLGMRSEH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23F2NO4/c1-32-21-12-7-16(15-22(21)33-2)13-14-29-24(19-5-3-4-6-20(19)28)23(25(30)26(29)31)17-8-10-18(27)11-9-17/h3-12,15,24,30H,13-14H2,1-2H3/t24-/m0/s1.
What are the key properties of (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 451.47 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-3-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 94073499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).