7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

C29H24ClFN2O4 — CID 4108018

About 7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 4108018) has the molecular formula C29H24ClFN2O4 and a molecular weight of 518.97 g/mol. Its IUPAC name is 7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

• Compound Name: 7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
• PubChem CID: 4108018
• Molecular Formula: C29H24ClFN2O4
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.14
• IUPAC Name: 7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
• SMILES: C=CC1=CCC2C(=O)N(Nc3ccc(F)cc3)C(=O)C2(c2ccc(Cl)cc2)C1c1cccc(OC)c1O
• InChI: InChI=1S/C29H24ClFN2O4/c1-3-17-7-16-23-27(35)33(32-21-14-12-20(31)13-15-21)28(36)29(23,18-8-10-19(30)11-9-18)25(17)22-5-4-6-24(37-2)26(22)34/h3-15,23,25,32,34H,1,16H2,2H3
• InChIKey: CRTKGGXOIMQHRW-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The IUPAC name of 7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (CID 4108018) is 7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.

What is the SMILES notation for 7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The canonical SMILES for 7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CCC2C(=O)N(Nc3ccc(F)cc3)C(=O)C2(c2ccc(Cl)cc2)C1c1cccc(OC)c1O.

What is the InChIKey of 7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The InChIKey is CRTKGGXOIMQHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O4/c1-3-17-7-16-23-27(35)33(32-21-14-12-20(31)13-15-21)28(36)29(23,18-8-10-19(30)11-9-18)25(17)22-5-4-6-24(37-2)26(22)34/h3-15,23,25,32,34H,1,16H2,2H3.

What are the key properties of 7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 518.97 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 4108018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).