methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate

C21H18ClNO5 — CID 27059603

IUPACmethyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate
SMILESCOC(=O)C[C@@]1(O)C(=O)C=C(c2ccc(Cl)cc2)N1c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H18ClNO5/c1-13(24)14-5-9-17(10-6-14)23-18(15-3-7-16(22)8-4-15)11-19(25)21(23,27)12-20(26)28-2/h3-11,27H,12H2,1-2H3/t21-/m1/s1
InChIKeyXGXZLBJLYZFTIB-OAQYLSRUSA-N
MW399.83 g/mol
LogP3.22
Rot. Bonds5

About methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate

methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate (PubChem CID 27059603) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate
PubChem CID27059603
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Namemethyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate
SMILESCOC(=O)C[C@@]1(O)C(=O)C=C(c2ccc(Cl)cc2)N1c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H18ClNO5/c1-13(24)14-5-9-17(10-6-14)23-18(15-3-7-16(22)8-4-15)11-19(25)21(23,27)12-20(26)28-2/h3-11,27H,12H2,1-2H3/t21-/m1/s1
InChIKeyXGXZLBJLYZFTIB-OAQYLSRUSA-N
XLogP3.22
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate
CID 14272789
methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate
CID 133065019
methyl (3S)-5-acetyl-2-(4-chlorophenyl)-3-(2-methoxy-2-oxoethyl)-4-methyl-1,2,4-triazole-3-carboxylate
CID 139094898
methyl 4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 11470505
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
N-(4-acetylphenyl)-2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9167165
N-(4-acetylphenyl)-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9336102
1-(4-chlorophenyl)ethanol;1-(4-chlorophenyl)ethanone
CID 159128933
N-(4-acetylphenyl)-N'-(4-chlorophenyl)oxamide
CID 108514724
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467
methyl 3-(4-chlorophenyl)selanylpropanoate
CID 71600478
(4-chlorophenyl) 2-(4-acetylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4010022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate (CID 27059603) is methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate is COC(=O)C[C@@]1(O)C(=O)C=C(c2ccc(Cl)cc2)N1c1ccc(C(C)=O)cc1.
What is the InChIKey of methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate?
The InChIKey is XGXZLBJLYZFTIB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-13(24)14-5-9-17(10-6-14)23-18(15-3-7-16(22)8-4-15)11-19(25)21(23,27)12-20(26)28-2/h3-11,27H,12H2,1-2H3/t21-/m1/s1.
What are the key properties of methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate?
methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate has a molecular weight of 399.83 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate is sourced from PubChem (CID 27059603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).