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

C15H15NO6 — CID 3144824

IUPACmethyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1
InChIInChI=1S/C15H15NO6/c1-8(17)12-13(9-3-5-10(18)6-4-9)16(7-11(19)22-2)15(21)14(12)20/h3-6,13,18,20H,7H2,1-2H3
InChIKeySWTUWWCGXKAAKW-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.85
Rot. Bonds4

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

methyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate (PubChem CID 3144824) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate
PubChem CID3144824
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Namemethyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1
InChIInChI=1S/C15H15NO6/c1-8(17)12-13(9-3-5-10(18)6-4-9)16(7-11(19)22-2)15(21)14(12)20/h3-6,13,18,20H,7H2,1-2H3
InChIKeySWTUWWCGXKAAKW-UHFFFAOYSA-N
XLogP0.85
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate?
The IUPAC name of methyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate (CID 3144824) is methyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate is COC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1.
What is the InChIKey of methyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate?
The InChIKey is SWTUWWCGXKAAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6/c1-8(17)12-13(9-3-5-10(18)6-4-9)16(7-11(19)22-2)15(21)14(12)20/h3-6,13,18,20H,7H2,1-2H3.
What are the key properties of methyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate?
methyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate has a molecular weight of 305.29 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate is sourced from PubChem (CID 3144824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).