2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H25BrClFN2O5 — CID 3306420

About 2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3306420) has the molecular formula C33H25BrClFN2O5 and a molecular weight of 663.93 g/mol. Its IUPAC name is 2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3306420
• Molecular Formula: C33H25BrClFN2O5
• Molecular Weight: 663.93 g/mol
• Exact Mass: 662.06
• IUPAC Name: 2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(c4ccc(Br)cc4)C(=O)C31)C2c1cccc(O)c1
• InChI: InChI=1S/C33H25BrClFN2O5/c1-33-24(30(41)38(32(33)43)19-9-12-26(36)25(35)14-19)15-23-21(28(33)16-3-2-4-20(39)13-16)10-11-22-27(23)31(42)37(29(22)40)18-7-5-17(34)6-8-18/h2-10,12-14,22-24,27-28,39H,11,15H2,1H3
• InChIKey: TURYTUMLJSNKHB-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.93
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3306420) is 2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-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-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(c4ccc(Br)cc4)C(=O)C31)C2c1cccc(O)c1.

What is the InChIKey of 2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is TURYTUMLJSNKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrClFN2O5/c1-33-24(30(41)38(32(33)43)19-9-12-26(36)25(35)14-19)15-23-21(28(33)16-3-2-4-20(39)13-16)10-11-22-27(23)31(42)37(29(22)40)18-7-5-17(34)6-8-18/h2-10,12-14,22-24,27-28,39H,11,15H2,1H3.

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

2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 663.93 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3306420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).