methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate

C24H25NO6 — CID 108681919

IUPACmethyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2cccc(O)c2)cc1
InChIInChI=1S/C24H25NO6/c1-24(2,3)22(29)19-20(15-6-5-7-17(26)13-15)25(23(30)21(19)28)16-10-8-14(9-11-16)12-18(27)31-4/h5-11,13,20,26,28H,12H2,1-4H3
InChIKeyADJQUBXUKTUHCX-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.62
Rot. Bonds5

About methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate

methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate (PubChem CID 108681919) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate
PubChem CID108681919
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Namemethyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2cccc(O)c2)cc1
InChIInChI=1S/C24H25NO6/c1-24(2,3)22(29)19-20(15-6-5-7-17(26)13-15)25(23(30)21(19)28)16-10-8-14(9-11-16)12-18(27)31-4/h5-11,13,20,26,28H,12H2,1-4H3
InChIKeyADJQUBXUKTUHCX-UHFFFAOYSA-N
XLogP3.62
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate
CID 108669244
1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108681658
ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682093
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584249
2-[4-[3-(2,2-dimethylpropanoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]phenyl]acetic acid
CID 108683567
(2S)-3-acetyl-4-hydroxy-2-(3-hydroxyphenyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 51854887
methyl 2-[4-[(3Z)-2-(3-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108681880
ethyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699265
methyl 2-[4-[(3E)-3-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108681948
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-phenyl-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108586506
methyl 2-[4-[(3E)-3-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108681876
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one
CID 108713253

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate (CID 108681919) is methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2cccc(O)c2)cc1.
What is the InChIKey of methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate?
The InChIKey is ADJQUBXUKTUHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO6/c1-24(2,3)22(29)19-20(15-6-5-7-17(26)13-15)25(23(30)21(19)28)16-10-8-14(9-11-16)12-18(27)31-4/h5-11,13,20,26,28H,12H2,1-4H3.
What are the key properties of methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate?
methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate has a molecular weight of 423.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate is sourced from PubChem (CID 108681919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).