4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one

C20H19BrFNO2 — CID 91562273

IUPAC4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one
SMILESCC(=O)C1C(=O)CN(CCc2ccccc2)C1c1ccc(Br)cc1F
InChIInChI=1S/C20H19BrFNO2/c1-13(24)19-18(25)12-23(10-9-14-5-3-2-4-6-14)20(19)16-8-7-15(21)11-17(16)22/h2-8,11,19-20H,9-10,12H2,1H3
InChIKeyYBSVLIUSBFGBET-UHFFFAOYSA-N
MW404.28 g/mol
LogP3.96
Rot. Bonds5

About 4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one

4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one (PubChem CID 91562273) has the molecular formula C20H19BrFNO2 and a molecular weight of 404.28 g/mol. Its IUPAC name is 4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one.

Molecular Properties

Compound Name4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one
PubChem CID91562273
Molecular FormulaC20H19BrFNO2
Molecular Weight404.28 g/mol
Exact Mass403.06
IUPAC Name4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one
SMILESCC(=O)C1C(=O)CN(CCc2ccccc2)C1c1ccc(Br)cc1F
InChIInChI=1S/C20H19BrFNO2/c1-13(24)19-18(25)12-23(10-9-14-5-3-2-4-6-14)20(19)16-8-7-15(21)11-17(16)22/h2-8,11,19-20H,9-10,12H2,1H3
InChIKeyYBSVLIUSBFGBET-UHFFFAOYSA-N
XLogP3.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R,3aS,7R,7aS)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746374
(3R,3aS,7R,7aS)-2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746376
(3R,3aR,7aR)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16060468
2-Benzyl-3-(4-bromo-2-fluorophenyl)-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 24868002
2-benzyl-3-(3-bromo-4-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24868066
Cambridge id 5733105
CID 2865488
2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24867947
5-(3-Bromophenyl)-1-[2-(diethylamino)ethyl]-4-(4-fluorobenzoyl)pyrrolidine-2,3-dione
CID 145919999
4-[3-(4-Bromobenzoyl)-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 145925367
1-Benzyl-4-(2,2-dimethylpropanoyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 145925401
1-Benzyl-5-(2-fluorophenyl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione
CID 145925404
4-Acetyl-5-(4-bromophenyl)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2,3-dione
CID 90730809

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one?
The IUPAC name of 4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one (CID 91562273) is 4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one.
What is the SMILES notation for 4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one?
The canonical SMILES for 4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one is CC(=O)C1C(=O)CN(CCc2ccccc2)C1c1ccc(Br)cc1F.
What is the InChIKey of 4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one?
The InChIKey is YBSVLIUSBFGBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO2/c1-13(24)19-18(25)12-23(10-9-14-5-3-2-4-6-14)20(19)16-8-7-15(21)11-17(16)22/h2-8,11,19-20H,9-10,12H2,1H3.
What are the key properties of 4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one?
4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one has a molecular weight of 404.28 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-(4-bromo-2-fluorophenyl)-1-(2-phenylethyl)pyrrolidin-3-one is sourced from PubChem (CID 91562273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).