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

C35H31ClN2O6 — CID 3357730

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

2-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3357730) has the molecular formula C35H31ClN2O6 and a molecular weight of 611.09 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-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-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3357730
• Molecular Formula: C35H31ClN2O6
• Molecular Weight: 611.09 g/mol
• Exact Mass: 610.19
• IUPAC Name: 2-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O
• InChI: InChI=1S/C35H31ClN2O6/c1-3-44-27-11-7-10-24(30(27)39)29-22-16-17-23-28(33(42)37(31(23)40)21-14-12-19(36)13-15-21)25(22)18-26-32(41)38(34(43)35(26,29)2)20-8-5-4-6-9-20/h4-16,23,25-26,28-29,39H,3,17-18H2,1-2H3
• InChIKey: FMRMZYAGQMYYPS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.09
LogP ≤ 5	5.88
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-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-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-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3357730) is 2-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-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-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-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-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)c1O.

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

The InChIKey is FMRMZYAGQMYYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN2O6/c1-3-44-27-11-7-10-24(30(27)39)29-22-16-17-23-28(33(42)37(31(23)40)21-14-12-19(36)13-15-21)25(22)18-26-32(41)38(34(43)35(26,29)2)20-8-5-4-6-9-20/h4-16,23,25-26,28-29,39H,3,17-18H2,1-2H3.

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

2-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 611.09 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3357730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).