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

C19H14BrNO5 — CID 2890248

IUPAC3-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
SMILESCC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccc(Br)cc1
InChIInChI=1S/C19H14BrNO5/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)
InChIKeyYLJGGZACQOWDEL-UHFFFAOYSA-N
MW416.23 g/mol
LogP3.64
Rot. Bonds4

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

3-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid (PubChem CID 2890248) has the molecular formula C19H14BrNO5 and a molecular weight of 416.23 g/mol. Its IUPAC name is 3-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
PubChem CID2890248
Molecular FormulaC19H14BrNO5
Molecular Weight416.23 g/mol
Exact Mass415.01
IUPAC Name3-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid
SMILESCC(=O)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)C1c1ccc(Br)cc1
InChIInChI=1S/C19H14BrNO5/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)
InChIKeyYLJGGZACQOWDEL-UHFFFAOYSA-N
XLogP3.64
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 53.64
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-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid (CID 2890248) is 3-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-acetyl-2-(4-bromophenyl)-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(Br)cc1.
What is the InChIKey of 3-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid?
The InChIKey is YLJGGZACQOWDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO5/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-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid?
3-[3-acetyl-2-(4-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid has a molecular weight of 416.23 g/mol, XLogP of 3.64, 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-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 2890248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).