2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione

C23H15BrN2O3 — CID 2855122

IUPAC2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1C(=O)N(c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C23H15BrN2O3/c24-15-10-12-16(13-11-15)25-19(14-6-2-1-3-7-14)20(23(25)29)26-21(27)17-8-4-5-9-18(17)22(26)28/h1-13,19-20H
InChIKeyNKDLLUMNWOVTBB-UHFFFAOYSA-N
MW447.29 g/mol
LogP4.20
Rot. Bonds3

About 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione

2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione (PubChem CID 2855122) has the molecular formula C23H15BrN2O3 and a molecular weight of 447.29 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione
PubChem CID2855122
Molecular FormulaC23H15BrN2O3
Molecular Weight447.29 g/mol
Exact Mass446.03
IUPAC Name2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1C(=O)N(c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C23H15BrN2O3/c24-15-10-12-16(13-11-15)25-19(14-6-2-1-3-7-14)20(23(25)29)26-21(27)17-8-4-5-9-18(17)22(26)28/h1-13,19-20H
InChIKeyNKDLLUMNWOVTBB-UHFFFAOYSA-N
XLogP4.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.20
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

N-p-Bromophenylphthalimide
CID 101305
O-[2-(1,3-dioxoisoindolin-2-yl)ethyl] N-benzoyl-N-(4-bromophenyl)carbamothioate
CID 503690
2-[1-Benzyl-2-(2,3-dihydro-indol-1-yl)-2-oxo-ethyl]-isoindole-1,3-dione
CID 2927234
N-(4-Bromophenyl)-2-cyclohexyl-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 24789440
2-[[4-[2-[4-(4-Bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469753
N-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 2787045
2-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 794982
5-bromo-2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-isoindole-1,3(2H)-dione
CID 1125807
N-(2-bromophenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 1537660
N-(4-bromo-3-methylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2679509
2-{1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl}-1H-isoindole-1,3(2H)-dione
CID 2921412
2-{2-[4-(Dimethylamino)phenyl]-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-YL}-2,3-dihydro-1H-isoindole-1,3-dione
CID 6617973

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione (CID 2855122) is 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1C(=O)N(c2ccc(Br)cc2)C1c1ccccc1.
What is the InChIKey of 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione?
The InChIKey is NKDLLUMNWOVTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O3/c24-15-10-12-16(13-11-15)25-19(14-6-2-1-3-7-14)20(23(25)29)26-21(27)17-8-4-5-9-18(17)22(26)28/h1-13,19-20H.
What are the key properties of 2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione?
2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 447.29 g/mol, XLogP of 4.20, 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-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 2855122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).