3-benzylidene-2-(4-bromophenyl)isoindol-1-one

C21H14BrNO — CID 3962794

IUPAC3-benzylidene-2-(4-bromophenyl)isoindol-1-one
SMILESO=C1c2ccccc2C(=Cc2ccccc2)N1c1ccc(Br)cc1
InChIInChI=1S/C21H14BrNO/c22-16-10-12-17(13-11-16)23-20(14-15-6-2-1-3-7-15)18-8-4-5-9-19(18)21(23)24/h1-14H
InChIKeyDFUXRRVJGAFLTI-UHFFFAOYSA-N
MW376.25 g/mol
LogP5.61
Rot. Bonds2

About 3-benzylidene-2-(4-bromophenyl)isoindol-1-one

3-benzylidene-2-(4-bromophenyl)isoindol-1-one (PubChem CID 3962794) has the molecular formula C21H14BrNO and a molecular weight of 376.25 g/mol. Its IUPAC name is 3-benzylidene-2-(4-bromophenyl)isoindol-1-one.

Molecular Properties

Compound Name3-benzylidene-2-(4-bromophenyl)isoindol-1-one
PubChem CID3962794
Molecular FormulaC21H14BrNO
Molecular Weight376.25 g/mol
Exact Mass375.03
IUPAC Name3-benzylidene-2-(4-bromophenyl)isoindol-1-one
SMILESO=C1c2ccccc2C(=Cc2ccccc2)N1c1ccc(Br)cc1
InChIInChI=1S/C21H14BrNO/c22-16-10-12-17(13-11-16)23-20(14-15-6-2-1-3-7-15)18-8-4-5-9-19(18)21(23)24/h1-14H
InChIKeyDFUXRRVJGAFLTI-UHFFFAOYSA-N
XLogP5.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.25
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-benzylidene-2-(4-methoxyphenyl)isoindol-1-one
CID 3569909
3-benzylidene-2-(2-methylphenyl)isoindol-1-one
CID 3294235
(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 1375968
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
(3Z)-2-phenyl-3-(pyridin-2-ylmethylidene)isoindol-1-one
CID 102347738
1-(4-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6750746
1-(4-bromophenyl)indole-2,3-dione
CID 53359241
(3E)-3-[(4-bromophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrol-2-one
CID 6305373
(3Z)-2-(4-methylphenyl)-3-(trimethylsilylmethylidene)isoindol-1-one
CID 177436247
(3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one
CID 177425418
ethyl 2-fluoro-4-[(E)-(3-oxo-2-phenylisoindol-1-ylidene)methyl]benzoate
CID 25058244
N-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 15991864

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-2-(4-bromophenyl)isoindol-1-one?
The IUPAC name of 3-benzylidene-2-(4-bromophenyl)isoindol-1-one (CID 3962794) is 3-benzylidene-2-(4-bromophenyl)isoindol-1-one.
What is the SMILES notation for 3-benzylidene-2-(4-bromophenyl)isoindol-1-one?
The canonical SMILES for 3-benzylidene-2-(4-bromophenyl)isoindol-1-one is O=C1c2ccccc2C(=Cc2ccccc2)N1c1ccc(Br)cc1.
What is the InChIKey of 3-benzylidene-2-(4-bromophenyl)isoindol-1-one?
The InChIKey is DFUXRRVJGAFLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO/c22-16-10-12-17(13-11-16)23-20(14-15-6-2-1-3-7-15)18-8-4-5-9-19(18)21(23)24/h1-14H.
What are the key properties of 3-benzylidene-2-(4-bromophenyl)isoindol-1-one?
3-benzylidene-2-(4-bromophenyl)isoindol-1-one has a molecular weight of 376.25 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-2-(4-bromophenyl)isoindol-1-one is sourced from PubChem (CID 3962794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).