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

C16H16FNO5 — CID 665123

IUPACethyl 2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(F)cc1
InChIInChI=1S/C16H16FNO5/c1-3-23-12(20)8-18-14(10-4-6-11(17)7-5-10)13(9(2)19)15(21)16(18)22/h4-7,14,21H,3,8H2,1-2H3
InChIKeyJMPZRXVBAKWPTJ-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.67
Rot. Bonds5

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

ethyl 2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate (PubChem CID 665123) has the molecular formula C16H16FNO5 and a molecular weight of 321.30 g/mol. Its IUPAC name is ethyl 2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
PubChem CID665123
Molecular FormulaC16H16FNO5
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Nameethyl 2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(F)cc1
InChIInChI=1S/C16H16FNO5/c1-3-23-12(20)8-18-14(10-4-6-11(17)7-5-10)13(9(2)19)15(21)16(18)22/h4-7,14,21H,3,8H2,1-2H3
InChIKeyJMPZRXVBAKWPTJ-UHFFFAOYSA-N
XLogP1.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.67
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-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate (CID 665123) is ethyl 2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate is CCOC(=O)CN1C(=O)C(O)=C(C(C)=O)C1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate?
The InChIKey is JMPZRXVBAKWPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO5/c1-3-23-12(20)8-18-14(10-4-6-11(17)7-5-10)13(9(2)19)15(21)16(18)22/h4-7,14,21H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate?
ethyl 2-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate has a molecular weight of 321.30 g/mol, XLogP of 1.67, 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-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetate is sourced from PubChem (CID 665123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).