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

C28H25NO3 — CID 98171061

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

(3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98171061) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is (3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 98171061
• Molecular Formula: C28H25NO3
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.18
• IUPAC Name: (3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](c2ccccc2)C=C[C@@H]3c2ccccc2)cc1
• InChI: InChI=1S/C28H25NO3/c1-2-32-22-15-13-21(14-16-22)29-27(30)25-23(19-9-5-3-6-10-19)17-18-24(26(25)28(29)31)20-11-7-4-8-12-20/h3-18,23-26H,2H2,1H3/t23-,24+,25-,26-/m1/s1
• InChIKey: QVHCBIHNSPQTPJ-XDZVQPMWSA-N
• XLogP: 5.33
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98171061) is (3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

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

The canonical SMILES for (3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](c2ccccc2)C=C[C@@H]3c2ccccc2)cc1.

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

The InChIKey is QVHCBIHNSPQTPJ-XDZVQPMWSA-N. The full InChI is InChI=1S/C28H25NO3/c1-2-32-22-15-13-21(14-16-22)29-27(30)25-23(19-9-5-3-6-10-19)17-18-24(26(25)28(29)31)20-11-7-4-8-12-20/h3-18,23-26H,2H2,1H3/t23-,24+,25-,26-/m1/s1.

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

(3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 423.51 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98171061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).