2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

C23H14BrFN2O3 — CID 6617981

IUPAC2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1C(=O)N(c2ccc(Br)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C23H14BrFN2O3/c24-14-7-11-16(12-8-14)26-19(13-5-9-15(25)10-6-13)20(23(26)30)27-21(28)17-3-1-2-4-18(17)22(27)29/h1-12,19-20H
InChIKeyGDBJUDQYEBSDOB-UHFFFAOYSA-N
MW465.28 g/mol
LogP4.34
Rot. Bonds3

About 2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 6617981) has the molecular formula C23H14BrFN2O3 and a molecular weight of 465.28 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
PubChem CID6617981
Molecular FormulaC23H14BrFN2O3
Molecular Weight465.28 g/mol
Exact Mass464.02
IUPAC Name2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1C(=O)N(c2ccc(Br)cc2)C1c1ccc(F)cc1
InChIInChI=1S/C23H14BrFN2O3/c24-14-7-11-16(12-8-14)26-19(13-5-9-15(25)10-6-13)20(23(26)30)27-21(28)17-3-1-2-4-18(17)22(27)29/h1-12,19-20H
InChIKeyGDBJUDQYEBSDOB-UHFFFAOYSA-N
XLogP4.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.28
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione
CID 2855122
4,5,6,7-tetrachloro-2-[(2R,3R)-2-(4-fluorophenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 98121776
2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 92907583
2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 94850623
(3R,4S)-3-amino-1-(4-fluorophenyl)-4-phenylazetidin-2-one
CID 124503328
2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 15992837
2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 92976701
(3R,4S)-4-(4-bromophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylazetidin-2-one
CID 59643957
2-[1-(3-fluoro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 15991908
(2S)-2-(4-fluorophenyl)-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 712104
2-[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]isoindole-1,3-dione
CID 155143259
(4Z)-5-(4-bromophenyl)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5291115

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 6617981) is 2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1C(=O)N(c2ccc(Br)cc2)C1c1ccc(F)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The InChIKey is GDBJUDQYEBSDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrFN2O3/c24-14-7-11-16(12-8-14)26-19(13-5-9-15(25)10-6-13)20(23(26)30)27-21(28)17-3-1-2-4-18(17)22(27)29/h1-12,19-20H.
What are the key properties of 2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 465.28 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 6617981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).