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

C45H32ClFN2O6 — CID 5130056

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

2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5130056) has the molecular formula C45H32ClFN2O6 and a molecular weight of 751.21 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-phenyl-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)-8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5130056
• Molecular Formula: C45H32ClFN2O6
• Molecular Weight: 751.21 g/mol
• Exact Mass: 750.19
• IUPAC Name: 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-phenyl-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(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccc(O)c(F)c4)C3C2=O)cc1
• InChI: InChI=1S/C45H32ClFN2O6/c46-29-12-7-13-31(23-29)49-42(53)35-24-34-32(39(27-16-21-37(50)36(47)22-27)45(35,44(49)55)28-10-5-2-6-11-28)19-20-33-38(34)43(54)48(41(33)52)30-17-14-26(15-18-30)40(51)25-8-3-1-4-9-25/h1-19,21-23,33-35,38-39,50H,20,24H2
• InChIKey: BYFUNLWLCSBRQH-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 112.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.21
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-phenyl-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)-8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5130056) is 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-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-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-phenyl-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)-8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-phenyl-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(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C4c4ccc(O)c(F)c4)C3C2=O)cc1.

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

The InChIKey is BYFUNLWLCSBRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32ClFN2O6/c46-29-12-7-13-31(23-29)49-42(53)35-24-34-32(39(27-16-21-37(50)36(47)22-27)45(35,44(49)55)28-10-5-2-6-11-28)19-20-33-38(34)43(54)48(41(33)52)30-17-14-26(15-18-30)40(51)25-8-3-1-4-9-25/h1-19,21-23,33-35,38-39,50H,20,24H2.

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

2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 751.21 g/mol, XLogP of 7.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzoylphenyl)-8-(3-chlorophenyl)-6-(3-fluoro-4-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5130056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).