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

C42H37ClN2O7 — CID 3534284

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

8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3534284) has the molecular formula C42H37ClN2O7 and a molecular weight of 717.22 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3534284
• Molecular Formula: C42H37ClN2O7
• Molecular Weight: 717.22 g/mol
• Exact Mass: 716.23
• IUPAC Name: 8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccccc3OCCO)C2C(=O)N1CCc1ccc(O)cc1
• InChI: InChI=1S/C42H37ClN2O7/c43-27-9-6-10-28(23-27)45-39(49)34-24-33-30(17-18-32-36(33)40(50)44(38(32)48)20-19-25-13-15-29(47)16-14-25)37(31-11-4-5-12-35(31)52-22-21-46)42(34,41(45)51)26-7-2-1-3-8-26/h1-17,23,32-34,36-37,46-47H,18-22,24H2
• InChIKey: MCDFZARPDIHMGC-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.22
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
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 8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3534284) is 8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-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 8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccccc3OCCO)C2C(=O)N1CCc1ccc(O)cc1.

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

The InChIKey is MCDFZARPDIHMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37ClN2O7/c43-27-9-6-10-28(23-27)45-39(49)34-24-33-30(17-18-32-36(33)40(50)44(38(32)48)20-19-25-13-15-29(47)16-14-25)37(31-11-4-5-12-35(31)52-22-21-46)42(34,41(45)51)26-7-2-1-3-8-26/h1-17,23,32-34,36-37,46-47H,18-22,24H2.

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

8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 717.22 g/mol, XLogP of 5.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-6-[2-(2-hydroxyethoxy)phenyl]-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3534284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).