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

C22H21NO5 — CID 154124038

IUPACmethyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2C(C)c2ccccc2)cc1
InChIInChI=1S/C22H21NO5/c1-13(15-7-5-4-6-8-15)23-19(18(14(2)24)20(25)21(23)26)16-9-11-17(12-10-16)22(27)28-3/h4-13,19,25H,1-3H3
InChIKeyOMJZGXSSQLQWJH-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.52
Rot. Bonds5

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

methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate (PubChem CID 154124038) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate
PubChem CID154124038
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namemethyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2C(C)c2ccccc2)cc1
InChIInChI=1S/C22H21NO5/c1-13(15-7-5-4-6-8-15)23-19(18(14(2)24)20(25)21(23)26)16-9-11-17(12-10-16)22(27)28-3/h4-13,19,25H,1-3H3
InChIKeyOMJZGXSSQLQWJH-UHFFFAOYSA-N
XLogP3.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate (CID 154124038) is methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2C(C)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate?
The InChIKey is OMJZGXSSQLQWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-13(15-7-5-4-6-8-15)23-19(18(14(2)24)20(25)21(23)26)16-9-11-17(12-10-16)22(27)28-3/h4-13,19,25H,1-3H3.
What are the key properties of methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate has a molecular weight of 379.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(1-phenylethyl)-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 154124038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).