2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide

C22H20N2O4 — CID 7952314

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide (PubChem CID 7952314) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide
• PubChem CID: 7952314
• Molecular Formula: C22H20N2O4
• Molecular Weight: 376.41 g/mol
• Exact Mass: 376.14
• IUPAC Name: 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide
• SMILES: O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C22H20N2O4/c25-20(14-24-21(26)16-10-4-5-11-17(16)22(24)27)23-18-12-6-7-13-19(18)28-15-8-2-1-3-9-15/h1-9,12-13,16-17H,10-11,14H2,(H,23,25)/t16-,17-/m0/s1
• InChIKey: URJKOIZCZDJZJM-IRXDYDNUSA-N
• XLogP: 3.37
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.41
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide?

The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide (CID 7952314) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide.

What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide?

The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide is O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccccc1Oc1ccccc1.

What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide?

The InChIKey is URJKOIZCZDJZJM-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-20(14-24-21(26)16-10-4-5-11-17(16)22(24)27)23-18-12-6-7-13-19(18)28-15-8-2-1-3-9-15/h1-9,12-13,16-17H,10-11,14H2,(H,23,25)/t16-,17-/m0/s1.

What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide?

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide has a molecular weight of 376.41 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide is sourced from PubChem (CID 7952314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).