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

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

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Related Compounds

methyl 4-[(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate
CID 1092508
methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate
CID 75792675
methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate
CID 787706
methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate
CID 154124038
methyl 4-[[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108697313
methyl 4-[(2S)-4-hydroxy-1-(2-methoxyethyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 51688454
(2R)-3-acetyl-1-(2,2-dimethoxyethyl)-2-(4-ethylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1092501
methyl 4-[1-benzyl-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-2-yl]benzoate
CID 6004699
methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
CID 5171939
methyl 4-[(2R)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 41065434
methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 7461693
methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 41065435

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).