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

C19H14FNO5 — CID 660835

IUPAC3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
SMILESCC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccc(F)cc1
InChIInChI=1S/C19H14FNO5/c1-10(22)15-16(11-5-7-13(20)8-6-11)21(18(24)17(15)23)14-4-2-3-12(9-14)19(25)26/h2-9,16,23H,1H3,(H,25,26)
InChIKeyIXTBKUNAHGWVSC-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.01
Rot. Bonds4

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

3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid (PubChem CID 660835) has the molecular formula C19H14FNO5 and a molecular weight of 355.32 g/mol. Its IUPAC name is 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
PubChem CID660835
Molecular FormulaC19H14FNO5
Molecular Weight355.32 g/mol
Exact Mass355.09
IUPAC Name3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
SMILESCC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccc(F)cc1
InChIInChI=1S/C19H14FNO5/c1-10(22)15-16(11-5-7-13(20)8-6-11)21(18(24)17(15)23)14-4-2-3-12(9-14)19(25)26/h2-9,16,23H,1H3,(H,25,26)
InChIKeyIXTBKUNAHGWVSC-UHFFFAOYSA-N
XLogP3.01
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid (CID 660835) is 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid is CC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccc(F)cc1.
What is the InChIKey of 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid?
The InChIKey is IXTBKUNAHGWVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO5/c1-10(22)15-16(11-5-7-13(20)8-6-11)21(18(24)17(15)23)14-4-2-3-12(9-14)19(25)26/h2-9,16,23H,1H3,(H,25,26).
What are the key properties of 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid?
3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid has a molecular weight of 355.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 660835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).