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

C16H17NO6 — CID 3240575

IUPACmethyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCO)cc1
InChIInChI=1S/C16H17NO6/c1-9(19)12-13(17(7-8-18)15(21)14(12)20)10-3-5-11(6-4-10)16(22)23-2/h3-6,13,18,20H,7-8H2,1-2H3
InChIKeyDTTPYGBANOJLFJ-UHFFFAOYSA-N
MW319.31 g/mol
LogP0.75
Rot. Bonds5

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

methyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 3240575) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is methyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID3240575
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Namemethyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCO)cc1
InChIInChI=1S/C16H17NO6/c1-9(19)12-13(17(7-8-18)15(21)14(12)20)10-3-5-11(6-4-10)16(22)23-2/h3-6,13,18,20H,7-8H2,1-2H3
InChIKeyDTTPYGBANOJLFJ-UHFFFAOYSA-N
XLogP0.75
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate (CID 3240575) is methyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCO)cc1.
What is the InChIKey of methyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is DTTPYGBANOJLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-9(19)12-13(17(7-8-18)15(21)14(12)20)10-3-5-11(6-4-10)16(22)23-2/h3-6,13,18,20H,7-8H2,1-2H3.
What are the key properties of methyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 319.31 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 3240575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).