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

C34H28Cl2N2O6 — CID 4570849

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

2,8-bis(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4570849) has the molecular formula C34H28Cl2N2O6 and a molecular weight of 631.51 g/mol. Its IUPAC name is 2,8-bis(4-chlorophenyl)-6-(3-ethoxy-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-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4570849
• Molecular Formula: C34H28Cl2N2O6
• Molecular Weight: 631.51 g/mol
• Exact Mass: 630.13
• IUPAC Name: 2,8-bis(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)c1O
• InChI: InChI=1S/C34H28Cl2N2O6/c1-2-44-26-5-3-4-22(30(26)39)27-21-14-15-23-28(33(42)37(31(23)40)19-10-6-17(35)7-11-19)24(21)16-25-29(27)34(43)38(32(25)41)20-12-8-18(36)9-13-20/h3-14,23-25,27-29,39H,2,15-16H2,1H3
• InChIKey: YQNZQXHOXWMZOZ-UHFFFAOYSA-N
• XLogP: 6.14
• 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	631.51
LogP ≤ 5	6.14
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 2,8-bis(4-chlorophenyl)-6-(3-ethoxy-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-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4570849) is 2,8-bis(4-chlorophenyl)-6-(3-ethoxy-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-chlorophenyl)-6-(3-ethoxy-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-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cccc(C2C3=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)c1O.

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

The InChIKey is YQNZQXHOXWMZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2N2O6/c1-2-44-26-5-3-4-22(30(26)39)27-21-14-15-23-28(33(42)37(31(23)40)19-10-6-17(35)7-11-19)24(21)16-25-29(27)34(43)38(32(25)41)20-12-8-18(36)9-13-20/h3-14,23-25,27-29,39H,2,15-16H2,1H3.

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

2,8-bis(4-chlorophenyl)-6-(3-ethoxy-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 631.51 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-bis(4-chlorophenyl)-6-(3-ethoxy-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 4570849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).