2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H26Cl2N2O6 — CID 3337983

About 2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3337983) has the molecular formula C34H26Cl2N2O6 and a molecular weight of 629.50 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3337983
• Molecular Formula: C34H26Cl2N2O6
• Molecular Weight: 629.50 g/mol
• Exact Mass: 628.12
• IUPAC Name: 2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C43)C(c3ccccc3O)C2(Cl)C1=O
• InChI: InChI=1S/C34H26Cl2N2O6/c1-37-31(43)33(35)17-24-21(27(34(33,36)32(37)44)22-9-5-6-10-25(22)39)15-16-23-26(24)30(42)38(29(23)41)20-13-11-19(12-14-20)28(40)18-7-3-2-4-8-18/h2-15,23-24,26-27,39H,16-17H2,1H3
• InChIKey: NYMYRQMYCVNHDM-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 112.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.50
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3337983) is 2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C43)C(c3ccccc3O)C2(Cl)C1=O.

What is the InChIKey of 2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is NYMYRQMYCVNHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl2N2O6/c1-37-31(43)33(35)17-24-21(27(34(33,36)32(37)44)22-9-5-6-10-25(22)39)15-16-23-26(24)30(42)38(29(23)41)20-13-11-19(12-14-20)28(40)18-7-3-2-4-8-18/h2-15,23-24,26-27,39H,16-17H2,1H3.

What are the key properties of 2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 629.50 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3337983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).