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

C31H31NO3 — CID 163140584

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

(3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 163140584) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is (3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 163140584
• Molecular Formula: C31H31NO3
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.23
• IUPAC Name: (3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: CCCCCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2)C=C[C@@H]3c2ccccc2)cc1
• InChI: InChI=1S/C31H31NO3/c1-2-3-10-21-35-25-17-15-24(16-18-25)32-30(33)28-26(22-11-6-4-7-12-22)19-20-27(29(28)31(32)34)23-13-8-5-9-14-23/h4-9,11-20,26-29H,2-3,10,21H2,1H3/t26-,27-,28-,29+/m1/s1
• InChIKey: JPYCVZSGOWTRQG-OLQMUTRHSA-N
• XLogP: 6.50
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 163140584) is (3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

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

The canonical SMILES for (3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCCCCOc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccccc2)C=C[C@@H]3c2ccccc2)cc1.

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

The InChIKey is JPYCVZSGOWTRQG-OLQMUTRHSA-N. The full InChI is InChI=1S/C31H31NO3/c1-2-3-10-21-35-25-17-15-24(16-18-25)32-30(33)28-26(22-11-6-4-7-12-22)19-20-27(29(28)31(32)34)23-13-8-5-9-14-23/h4-9,11-20,26-29H,2-3,10,21H2,1H3/t26-,27-,28-,29+/m1/s1.

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

(3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 465.59 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 163140584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).