3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one

C20H17BrFNO3 — CID 46864450

IUPAC3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(Br)cc1F
InChIInChI=1S/C20H17BrFNO3/c1-12(24)17-18(15-8-7-14(21)11-16(15)22)23(20(26)19(17)25)10-9-13-5-3-2-4-6-13/h2-8,11,18,25H,9-10H2,1H3
InChIKeyMKFWMURKSGMBIF-UHFFFAOYSA-N
MW418.26 g/mol
LogP4.12
Rot. Bonds5

About 3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one

3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one (PubChem CID 46864450) has the molecular formula C20H17BrFNO3 and a molecular weight of 418.26 g/mol. Its IUPAC name is 3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
PubChem CID46864450
Molecular FormulaC20H17BrFNO3
Molecular Weight418.26 g/mol
Exact Mass417.04
IUPAC Name3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(Br)cc1F
InChIInChI=1S/C20H17BrFNO3/c1-12(24)17-18(15-8-7-14(21)11-16(15)22)23(20(26)19(17)25)10-9-13-5-3-2-4-6-13/h2-8,11,18,25H,9-10H2,1H3
InChIKeyMKFWMURKSGMBIF-UHFFFAOYSA-N
XLogP4.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 54.12
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-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one (CID 46864450) is 3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(Br)cc1F.
What is the InChIKey of 3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one?
The InChIKey is MKFWMURKSGMBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFNO3/c1-12(24)17-18(15-8-7-14(21)11-16(15)22)23(20(26)19(17)25)10-9-13-5-3-2-4-6-13/h2-8,11,18,25H,9-10H2,1H3.
What are the key properties of 3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one?
3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one has a molecular weight of 418.26 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-(4-bromo-2-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 46864450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).