(3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C26H20INO2 — CID 1127481

About (3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 1127481) has the molecular formula C26H20INO2 and a molecular weight of 505.36 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 1127481
• Molecular Formula: C26H20INO2
• Molecular Weight: 505.36 g/mol
• Exact Mass: 505.05
• IUPAC Name: (3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C1[C@@H]2[C@H](C(=O)N1c1ccc(I)cc1)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1
• InChI: InChI=1S/C26H20INO2/c27-19-11-13-20(14-12-19)28-25(29)23-21(17-7-3-1-4-8-17)15-16-22(24(23)26(28)30)18-9-5-2-6-10-18/h1-16,21-24H/t21-,22+,23-,24+
• InChIKey: SFWGUFOIKRCHQU-WAPCQROESA-N
• XLogP: 5.53
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.36
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 1127481) is (3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc(I)cc1)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1.

What is the InChIKey of (3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is SFWGUFOIKRCHQU-WAPCQROESA-N. The full InChI is InChI=1S/C26H20INO2/c27-19-11-13-20(14-12-19)28-25(29)23-21(17-7-3-1-4-8-17)15-16-22(24(23)26(28)30)18-9-5-2-6-10-18/h1-16,21-24H/t21-,22+,23-,24+.

What are the key properties of (3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 505.36 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 1127481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).