2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C26H20BrNO2 — CID 2857289

IUPAC2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C26H20BrNO2/c27-19-12-7-13-20(16-19)28-25(29)23-21(17-8-3-1-4-9-17)14-15-22(24(23)26(28)30)18-10-5-2-6-11-18/h1-16,21-24H
InChIKeyJLIXKQAOKIYEIN-UHFFFAOYSA-N
MW458.36 g/mol
LogP5.69
Rot. Bonds3

About 2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2857289) has the molecular formula C26H20BrNO2 and a molecular weight of 458.36 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2857289
Molecular FormulaC26H20BrNO2
Molecular Weight458.36 g/mol
Exact Mass457.07
IUPAC Name2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C26H20BrNO2/c27-19-12-7-13-20(16-19)28-25(29)23-21(17-8-3-1-4-9-17)14-15-22(24(23)26(28)30)18-10-5-2-6-11-18/h1-16,21-24H
InChIKeyJLIXKQAOKIYEIN-UHFFFAOYSA-N
XLogP5.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2857289) is 2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2C(c3ccccc3)C=CC(c3ccccc3)C2C(=O)N1c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JLIXKQAOKIYEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrNO2/c27-19-12-7-13-20(16-19)28-25(29)23-21(17-8-3-1-4-9-17)14-15-22(24(23)26(28)30)18-10-5-2-6-11-18/h1-16,21-24H.
What are the key properties of 2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 458.36 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2857289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).