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

C45H32BrClFN3O6 — CID 4249258

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

2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4249258) has the molecular formula C45H32BrClFN3O6 and a molecular weight of 845.12 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4249258
• Molecular Formula: C45H32BrClFN3O6
• Molecular Weight: 845.12 g/mol
• Exact Mass: 843.11
• IUPAC Name: 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C(c1ccccc1)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C4c4cc(Br)ccc4O)C3C2=O)cc1
• InChI: InChI=1S/C45H32BrClFN3O6/c46-27-10-21-37(52)35(22-27)39-32-19-20-33-38(43(56)50(41(33)54)31-17-6-25(7-18-31)40(53)24-4-2-1-3-5-24)34(32)23-36-42(55)51(49-30-15-13-29(48)14-16-30)44(57)45(36,39)26-8-11-28(47)12-9-26/h1-19,21-22,33-34,36,38-39,49,52H,20,23H2
• InChIKey: VLEDLFPHUJSQQN-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 124.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.12
LogP ≤ 5	8.37
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-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4249258) is 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-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-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C(c1ccccc1)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ccc(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C4c4cc(Br)ccc4O)C3C2=O)cc1.

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

The InChIKey is VLEDLFPHUJSQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32BrClFN3O6/c46-27-10-21-37(52)35(22-27)39-32-19-20-33-38(43(56)50(41(33)54)31-17-6-25(7-18-31)40(53)24-4-2-1-3-5-24)34(32)23-36-42(55)51(49-30-15-13-29(48)14-16-30)44(57)45(36,39)26-8-11-28(47)12-9-26/h1-19,21-22,33-34,36,38-39,49,52H,20,23H2.

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

2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 845.12 g/mol, XLogP of 8.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4249258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).