2,8-bis(4-acetylphenyl)-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C36H30N2O7 — CID 4147975

About 2,8-bis(4-acetylphenyl)-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,8-bis(4-acetylphenyl)-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4147975) has the molecular formula C36H30N2O7 and a molecular weight of 602.64 g/mol. Its IUPAC name is 2,8-bis(4-acetylphenyl)-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2,8-bis(4-acetylphenyl)-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4147975
• Molecular Formula: C36H30N2O7
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.21
• IUPAC Name: 2,8-bis(4-acetylphenyl)-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC(=O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6ccc(C(C)=O)cc6)C(=O)C5C4c4ccccc4O)C3C2=O)cc1
• InChI: InChI=1S/C36H30N2O7/c1-18(39)20-7-11-22(12-8-20)37-33(42)26-16-15-24-27(31(26)35(37)44)17-28-32(30(24)25-5-3-4-6-29(25)41)36(45)38(34(28)43)23-13-9-21(10-14-23)19(2)40/h3-15,26-28,30-32,41H,16-17H2,1-2H3
• InChIKey: QDXNLLBNFVDABZ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 129.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	4.84
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 2,8-bis(4-acetylphenyl)-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2,8-bis(4-acetylphenyl)-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4147975) is 2,8-bis(4-acetylphenyl)-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

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

The canonical SMILES for 2,8-bis(4-acetylphenyl)-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(=O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(c6ccc(C(C)=O)cc6)C(=O)C5C4c4ccccc4O)C3C2=O)cc1.

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

The InChIKey is QDXNLLBNFVDABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O7/c1-18(39)20-7-11-22(12-8-20)37-33(42)26-16-15-24-27(31(26)35(37)44)17-28-32(30(24)25-5-3-4-6-29(25)41)36(45)38(34(28)43)23-13-9-21(10-14-23)19(2)40/h3-15,26-28,30-32,41H,16-17H2,1-2H3.

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

2,8-bis(4-acetylphenyl)-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 602.64 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis(4-acetylphenyl)-6-(2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4147975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).