3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

C19H13BrF3NO3 — CID 2890832

IUPAC3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)C1c1ccc(Br)cc1
InChIInChI=1S/C19H13BrF3NO3/c1-10(25)15-16(11-5-7-13(20)8-6-11)24(18(27)17(15)26)14-4-2-3-12(9-14)19(21,22)23/h2-9,16,26H,1H3
InChIKeyBZXKFPVSVFNBGH-UHFFFAOYSA-N
MW440.22 g/mol
LogP4.96
Rot. Bonds3

About 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 2890832) has the molecular formula C19H13BrF3NO3 and a molecular weight of 440.22 g/mol. Its IUPAC name is 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
PubChem CID2890832
Molecular FormulaC19H13BrF3NO3
Molecular Weight440.22 g/mol
Exact Mass439.00
IUPAC Name3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)C1c1ccc(Br)cc1
InChIInChI=1S/C19H13BrF3NO3/c1-10(25)15-16(11-5-7-13(20)8-6-11)24(18(27)17(15)26)14-4-2-3-12(9-14)19(21,22)23/h2-9,16,26H,1H3
InChIKeyBZXKFPVSVFNBGH-UHFFFAOYSA-N
XLogP4.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.22
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 2890832) is 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)C1c1ccc(Br)cc1.
What is the InChIKey of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is BZXKFPVSVFNBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3NO3/c1-10(25)15-16(11-5-7-13(20)8-6-11)24(18(27)17(15)26)14-4-2-3-12(9-14)19(21,22)23/h2-9,16,26H,1H3.
What are the key properties of 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 440.22 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-bromophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 2890832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).