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

C21H19Br2NO3 — CID 124717686

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

(3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 124717686) has the molecular formula C21H19Br2NO3 and a molecular weight of 493.20 g/mol. Its IUPAC name is (3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 124717686
• Molecular Formula: C21H19Br2NO3
• Molecular Weight: 493.20 g/mol
• Exact Mass: 490.97
• IUPAC Name: (3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: Cc1ccc(Oc2ccc(N3C(=O)[C@@H]4C[C@H](Br)[C@@H](Br)C[C@H]4C3=O)cc2)cc1
• InChI: 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/t16-,17-,18+,19+/m1/s1
• InChIKey: YFBVFRGPUZJOKR-YRXWBPOGSA-N
• XLogP: 5.21
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.20
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of (3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 124717686) is (3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for (3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The canonical SMILES for (3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)[C@@H]4C[C@H](Br)[C@@H](Br)C[C@H]4C3=O)cc2)cc1.

What is the InChIKey of (3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is YFBVFRGPUZJOKR-YRXWBPOGSA-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/t16-,17-,18+,19+/m1/s1.

What are the key properties of (3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

(3aR,5S,6S,7aR)-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 (3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(4-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 124717686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).