(3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C28H24ClNO2 — CID 40899215

About (3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 40899215) has the molecular formula C28H24ClNO2 and a molecular weight of 441.96 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 40899215
• Molecular Formula: C28H24ClNO2
• Molecular Weight: 441.96 g/mol
• Exact Mass: 441.15
• IUPAC Name: (3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C1[C@H]2[C@H](C(=O)N1CCc1ccc(Cl)cc1)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1
• InChI: InChI=1S/C28H24ClNO2/c29-22-13-11-19(12-14-22)17-18-30-27(31)25-23(20-7-3-1-4-8-20)15-16-24(26(25)28(30)32)21-9-5-2-6-10-21/h1-16,23-26H,17-18H2/t23-,24-,25-,26-/m1/s1
• InChIKey: FMOSHKWMZZHYAP-VEYUFSJPSA-N
• XLogP: 5.62
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.96
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 40899215) is (3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2[C@H](C(=O)N1CCc1ccc(Cl)cc1)[C@@H](c1ccccc1)C=C[C@@H]2c1ccccc1.

What is the InChIKey of (3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is FMOSHKWMZZHYAP-VEYUFSJPSA-N. The full InChI is InChI=1S/C28H24ClNO2/c29-22-13-11-19(12-14-22)17-18-30-27(31)25-23(20-7-3-1-4-8-20)15-16-24(26(25)28(30)32)21-9-5-2-6-10-21/h1-16,23-26H,17-18H2/t23-,24-,25-,26-/m1/s1.

What are the key properties of (3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 441.96 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 40899215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).