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

C17H17NO7 — CID 3144825

IUPACmethyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H17NO7/c1-9(19)13-14(10-4-6-11(7-5-10)17(23)25-3)18(8-12(20)24-2)16(22)15(13)21/h4-7,14,21H,8H2,1-3H3
InChIKeyKCDUIMZNSHGACT-UHFFFAOYSA-N
MW347.32 g/mol
LogP0.93
Rot. Bonds5

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

methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 3144825) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID3144825
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Namemethyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H17NO7/c1-9(19)13-14(10-4-6-11(7-5-10)17(23)25-3)18(8-12(20)24-2)16(22)15(13)21/h4-7,14,21H,8H2,1-3H3
InChIKeyKCDUIMZNSHGACT-UHFFFAOYSA-N
XLogP0.93
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate (CID 3144825) is methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is KCDUIMZNSHGACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7/c1-9(19)13-14(10-4-6-11(7-5-10)17(23)25-3)18(8-12(20)24-2)16(22)15(13)21/h4-7,14,21H,8H2,1-3H3.
What are the key properties of methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 347.32 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyl-4-hydroxy-1-(2-methoxy-2-oxoethyl)-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 3144825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).