2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C28H23NO4 — CID 4564131

About 2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 4564131) has the molecular formula C28H23NO4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 4564131
• Molecular Formula: C28H23NO4
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.16
• IUPAC Name: 2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C(COc1cccc(N2C(=O)C3CC=CCC3C2=O)c1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C28H23NO4/c30-26(21-15-13-20(14-16-21)19-7-2-1-3-8-19)18-33-23-10-6-9-22(17-23)29-27(31)24-11-4-5-12-25(24)28(29)32/h1-10,13-17,24-25H,11-12,18H2
• InChIKey: YLBIQCZQQUYSMX-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
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-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of 2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 4564131) is 2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for 2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for 2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(COc1cccc(N2C(=O)C3CC=CCC3C2=O)c1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is YLBIQCZQQUYSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO4/c30-26(21-15-13-20(14-16-21)19-7-2-1-3-8-19)18-33-23-10-6-9-22(17-23)29-27(31)24-11-4-5-12-25(24)28(29)32/h1-10,13-17,24-25H,11-12,18H2.

What are the key properties of 2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 437.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 4564131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).