2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione

C22H14BrNO2 — CID 122192265

IUPAC2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccccc1/C=C/c1ccc(Br)cc1
InChIInChI=1S/C22H14BrNO2/c23-17-13-10-15(11-14-17)9-12-16-5-1-4-8-20(16)24-21(25)18-6-2-3-7-19(18)22(24)26/h1-14H/b12-9+
InChIKeyJRIROLXARZMUPK-FMIVXFBMSA-N
MW404.26 g/mol
LogP5.42
Rot. Bonds3

About 2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione

2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione (PubChem CID 122192265) has the molecular formula C22H14BrNO2 and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione
PubChem CID122192265
Molecular FormulaC22H14BrNO2
Molecular Weight404.26 g/mol
Exact Mass403.02
IUPAC Name2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccccc1/C=C/c1ccc(Br)cc1
InChIInChI=1S/C22H14BrNO2/c23-17-13-10-15(11-14-17)9-12-16-5-1-4-8-20(16)24-21(25)18-6-2-3-7-19(18)22(24)26/h1-14H/b12-9+
InChIKeyJRIROLXARZMUPK-FMIVXFBMSA-N
XLogP5.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.26
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione (CID 122192265) is 2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccccc1/C=C/c1ccc(Br)cc1.
What is the InChIKey of 2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione?
The InChIKey is JRIROLXARZMUPK-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H14BrNO2/c23-17-13-10-15(11-14-17)9-12-16-5-1-4-8-20(16)24-21(25)18-6-2-3-7-19(18)22(24)26/h1-14H/b12-9+.
What are the key properties of 2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione?
2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione has a molecular weight of 404.26 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(4-bromophenyl)ethenyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 122192265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).