2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H35ClFN3O6 — CID 4184177

About 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4184177) has the molecular formula C41H35ClFN3O6 and a molecular weight of 720.20 g/mol. Its IUPAC name is 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4184177
• Molecular Formula: C41H35ClFN3O6
• Molecular Weight: 720.20 g/mol
• Exact Mass: 719.22
• IUPAC Name: 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3ccccc3OCCO)C2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C41H35ClFN3O6/c42-26-12-10-25(11-13-26)41-33(38(49)46(40(41)51)44-28-16-14-27(43)15-17-28)22-32-29(36(41)30-8-4-5-9-34(30)52-21-20-47)18-19-31-35(32)39(50)45(37(31)48)23-24-6-2-1-3-7-24/h1-18,31-33,35-36,44,47H,19-23H2
• InChIKey: FDCOIMZPWGQUSI-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.20
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4184177) is 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3ccccc3OCCO)C2C(=O)N1Cc1ccccc1.

What is the InChIKey of 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is FDCOIMZPWGQUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35ClFN3O6/c42-26-12-10-25(11-13-26)41-33(38(49)46(40(41)51)44-28-16-14-27(43)15-17-28)22-32-29(36(41)30-8-4-5-9-34(30)52-21-20-47)18-19-31-35(32)39(50)45(37(31)48)23-24-6-2-1-3-7-24/h1-18,31-33,35-36,44,47H,19-23H2.

What are the key properties of 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 720.20 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4184177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).