methyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate

C21H21NO5 — CID 102482864

IUPACmethyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C(O)=C(c2ccccc2)C1(O)Cc1ccccc1
InChIInChI=1S/C21H21NO5/c1-27-17(23)12-13-22-20(25)19(24)18(16-10-6-3-7-11-16)21(22,26)14-15-8-4-2-5-9-15/h2-11,24,26H,12-14H2,1H3
InChIKeyBINKDMKPCPSYJJ-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.29
Rot. Bonds6

About methyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate

methyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate (PubChem CID 102482864) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate
PubChem CID102482864
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate
SMILESCOC(=O)CCN1C(=O)C(O)=C(c2ccccc2)C1(O)Cc1ccccc1
InChIInChI=1S/C21H21NO5/c1-27-17(23)12-13-22-20(25)19(24)18(16-10-6-3-7-11-16)21(22,26)14-15-8-4-2-5-9-15/h2-11,24,26H,12-14H2,1H3
InChIKeyBINKDMKPCPSYJJ-UHFFFAOYSA-N
XLogP2.29
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-benzyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
CID 54736168
5-Benzyl-1-butyl-3,5-dihydroxy-4-phenylpyrrol-2-one
CID 44254641
5-Hydroxy-3,5-dimethyl-4-phenyl-1-(2-phenylethyl)pyrrol-2-one
CID 134852875
1-Cyclohexyl-5-hydroxy-3,5-dimethyl-4-phenylpyrrol-2-one
CID 134852877
2-(2-Benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)ethyl 2-phenylacetate
CID 134853287
methyl 5-benzyl-4-hydroxy-2-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic methyl ester
CID 139214082
tert-butyl 2-[hydroxy(diphenyl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 139246468
1-Benzyl-5-butyl-5-hydroxy-4-phenylpyrrol-2-one
CID 11110047
4-hydroxy-5-oxo-1-(3-phenylpropyl)-2H-pyrrole-3-carboxylic acid
CID 54691723
4-hydroxy-5-oxo-1-(2-phenylethyl)-2H-pyrrole-3-carboxylic acid
CID 54691779
Methyl 3-(2-hydroxy-5-oxo-2-phenylpyrrol-1-yl)propanoate
CID 57090113
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 59177377

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate?
The IUPAC name of methyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate (CID 102482864) is methyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate?
The canonical SMILES for methyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate is COC(=O)CCN1C(=O)C(O)=C(c2ccccc2)C1(O)Cc1ccccc1.
What is the InChIKey of methyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate?
The InChIKey is BINKDMKPCPSYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-27-17(23)12-13-22-20(25)19(24)18(16-10-6-3-7-11-16)21(22,26)14-15-8-4-2-5-9-15/h2-11,24,26H,12-14H2,1H3.
What are the key properties of methyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate?
methyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate has a molecular weight of 367.40 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-benzyl-2,4-dihydroxy-5-oxo-3-phenylpyrrol-1-yl)propanoate is sourced from PubChem (CID 102482864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).