ethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate

C16H17NO5 — CID 664969

IUPACethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1
InChIInChI=1S/C16H17NO5/c1-3-22-12(19)9-17-14(11-7-5-4-6-8-11)13(10(2)18)15(20)16(17)21/h4-8,14,20H,3,9H2,1-2H3
InChIKeyMINZQVNEJYVVBT-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.53
Rot. Bonds5

About ethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate

ethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate (PubChem CID 664969) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate
PubChem CID664969
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nameethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1
InChIInChI=1S/C16H17NO5/c1-3-22-12(19)9-17-14(11-7-5-4-6-8-11)13(10(2)18)15(20)16(17)21/h4-8,14,20H,3,9H2,1-2H3
InChIKeyMINZQVNEJYVVBT-UHFFFAOYSA-N
XLogP1.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate (CID 664969) is ethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate is CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1.
What is the InChIKey of ethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate?
The InChIKey is MINZQVNEJYVVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-22-12(19)9-17-14(11-7-5-4-6-8-11)13(10(2)18)15(20)16(17)21/h4-8,14,20H,3,9H2,1-2H3.
What are the key properties of ethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate?
ethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate has a molecular weight of 303.31 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)acetate is sourced from PubChem (CID 664969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).