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

C37H34N2O7 — CID 3353229

About 2-(4-acetylphenyl)-6-(3-ethoxy-4-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-acetylphenyl)-6-(3-ethoxy-4-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 3353229) has the molecular formula C37H34N2O7 and a molecular weight of 618.69 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-6-(3-ethoxy-4-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-acetylphenyl)-6-(3-ethoxy-4-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: 3353229
• Molecular Formula: C37H34N2O7
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.24
• IUPAC Name: 2-(4-acetylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc(C2C3=CCC4C(=O)N(c5ccc(C(C)=O)cc5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)ccc1O
• InChI: InChI=1S/C37H34N2O7/c1-4-46-30-18-22(12-17-29(30)41)32-25-15-16-26-31(35(44)38(33(26)42)24-13-10-21(11-14-24)20(2)40)27(25)19-28-34(43)39(36(45)37(28,32)3)23-8-6-5-7-9-23/h5-15,17-18,26-28,31-32,41H,4,16,19H2,1-3H3
• InChIKey: AVJNSIAVNGRQJO-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 121.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
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-acetylphenyl)-6-(3-ethoxy-4-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-acetylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3353229) is 2-(4-acetylphenyl)-6-(3-ethoxy-4-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-acetylphenyl)-6-(3-ethoxy-4-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-acetylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc(C2C3=CCC4C(=O)N(c5ccc(C(C)=O)cc5)C(=O)C4C3CC3C(=O)N(c4ccccc4)C(=O)C32C)ccc1O.

What is the InChIKey of 2-(4-acetylphenyl)-6-(3-ethoxy-4-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 AVJNSIAVNGRQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O7/c1-4-46-30-18-22(12-17-29(30)41)32-25-15-16-26-31(35(44)38(33(26)42)24-13-10-21(11-14-24)20(2)40)27(25)19-28-34(43)39(36(45)37(28,32)3)23-8-6-5-7-9-23/h5-15,17-18,26-28,31-32,41H,4,16,19H2,1-3H3.

What are the key properties of 2-(4-acetylphenyl)-6-(3-ethoxy-4-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-acetylphenyl)-6-(3-ethoxy-4-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 618.69 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)-6-(3-ethoxy-4-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 3353229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).