5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H19Br2NO3 — CID 5096893

IUPAC5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)cc1
InChIInChI=1S/C21H19Br2NO3/c1-12-2-6-14(7-3-12)27-15-8-4-13(5-9-15)24-20(25)16-10-18(22)19(23)11-17(16)21(24)26/h2-9,16-19H,10-11H2,1H3
InChIKeyYFBVFRGPUZJOKR-UHFFFAOYSA-N
MW493.20 g/mol
LogP5.21
Rot. Bonds3

About 5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 5096893) has the molecular formula C21H19Br2NO3 and a molecular weight of 493.20 g/mol. Its IUPAC name is 5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID5096893
Molecular FormulaC21H19Br2NO3
Molecular Weight493.20 g/mol
Exact Mass490.97
IUPAC Name5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)cc1
InChIInChI=1S/C21H19Br2NO3/c1-12-2-6-14(7-3-12)27-15-8-4-13(5-9-15)24-20(25)16-10-18(22)19(23)11-17(16)21(24)26/h2-9,16-19H,10-11H2,1H3
InChIKeyYFBVFRGPUZJOKR-UHFFFAOYSA-N
XLogP5.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.20
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 5096893) is 5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)cc1.
What is the InChIKey of 5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is YFBVFRGPUZJOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br2NO3/c1-12-2-6-14(7-3-12)27-15-8-4-13(5-9-15)24-20(25)16-10-18(22)19(23)11-17(16)21(24)26/h2-9,16-19H,10-11H2,1H3.
What are the key properties of 5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 493.20 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 5096893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).